Daily Papers

Question Answering (QA) effectively evaluates language models' reasoning and knowledge depth. While QA datasets are plentiful in areas like general domain and biomedicine, academic chemistry is less explored. Chemical QA plays a crucial role in both education and research by effectively translating complex chemical information into readily understandable format. Addressing this gap, we introduce ScholarChemQA, a large-scale QA dataset constructed from chemical papers. This dataset reflects typical real-world challenges, including an imbalanced data distribution and a substantial amount of unlabeled data that can be potentially useful. Correspondingly, we introduce a QAMatch model, specifically designed to effectively answer chemical questions by fully leveraging our collected data. We first address the issue of imbalanced label distribution by re-weighting the instance-wise loss based on the inverse frequency of each class, ensuring minority classes are not dominated by majority ones during optimization. Next, we utilize the unlabeled data to enrich the learning process, generating a variety of augmentations based on a SoftMix operation and ensuring their predictions align with the same target, i.e., pseudo-labels. To ensure the quality of the pseudo-labels, we propose a calibration procedure aimed at closely aligning the pseudo-label estimates of individual samples with a desired ground truth distribution. Experiments show that our QAMatch significantly outperforms the recent similar-scale baselines and Large Language Models (LLMs) not only on our ScholarChemQA dataset but also on four benchmark datasets. We hope our benchmark and model can facilitate and promote more research on chemical QA.

Contrastive learning has shown to be effective to learn representations from time series in a self-supervised way. However, contrasting similar time series instances or values from adjacent timestamps within a time series leads to ignore their inherent correlations, which results in deteriorating the quality of learned representations. To address this issue, we propose SoftCLT, a simple yet effective soft contrastive learning strategy for time series. This is achieved by introducing instance-wise and temporal contrastive loss with soft assignments ranging from zero to one. Specifically, we define soft assignments for 1) instance-wise contrastive loss by the distance between time series on the data space, and 2) temporal contrastive loss by the difference of timestamps. SoftCLT is a plug-and-play method for time series contrastive learning that improves the quality of learned representations without bells and whistles. In experiments, we demonstrate that SoftCLT consistently improves the performance in various downstream tasks including classification, semi-supervised learning, transfer learning, and anomaly detection, showing state-of-the-art performance. Code is available at this repository: https://github.com/seunghan96/softclt.

Instance segmentation demands costly per-pixel annotations and large models. We introduce CAST, a semi-supervised knowledge distillation (SSKD) framework that compresses pretrained vision foundation models (VFM) into compact experts using limited labeled and abundant unlabeled data. CAST unfolds in three stages: (1) domain adaptation of the VFM teacher(s) via self-training with contrastive pixel calibration, (2) distillation into a compact student via a unified multi-objective loss that couples standard supervision and pseudo-labels with our instance-aware pixel-wise contrastive term, and (3) fine-tuning on labeled data to remove residual pseudo-label bias. Central to CAST is an instance-aware pixel-wise contrastive loss that fuses mask and class scores to mine informative negatives and enforce clear inter-instance margins. By maintaining this contrastive signal across both adaptation and distillation, we align teacher and student embeddings and fully leverage unlabeled images. On Cityscapes and ADE20K, our ~11X smaller student surpasses its adapted VFM teacher(s) by +3.4 AP (33.9 vs. 30.5) and +1.5 AP (16.7 vs. 15.2) and outperforms state-of-the-art semi-supervised approaches.

We present ReMatch, a framework that leverages the generative strength of MLLMs for multimodal retrieval. Previous approaches treated an MLLM as a simple encoder, ignoring its generative nature, and under-utilising its compositional reasoning and world knowledge. We instead train the embedding MLLM end-to-end with a chat-style generative matching stage. The matching stage uses the same MLLM to autoregressively decide relevance from multi-view inputs, including both raw data and its own projected embeddings for each query and document. It provides instance-wise discrimination supervision that complements a standard contrastive loss, offering stronger gradients on hard negatives and preserving the compositional strengths of the original MLLM. To obtain semantically richer multimodal embeddings, we use multiple learnable tokens to augment each input, generating fine-grained contextual, mutually orthogonal embeddings with low inference cost. Leveraging our established high-performance baseline,we assemble the ideas mentioned above into a powerful training recipe and achieve a new state-of-the-art on the Massive Multimodal Embedding Benchmark (MMEB). Our experiments show particularly strong zero-shot generalization results on five datasets, highlighting the robustness and transferability of ReMatch.

Many optimization problems are inherently multi-objective. To address them, we formalize Jacobian descent (JD), a direct generalization of gradient descent for vector-valued functions. Each step of this algorithm relies on a Jacobian matrix consisting of one gradient per objective. The aggregator, responsible for reducing this matrix into an update vector, characterizes JD. While the multi-task learning literature already contains a variety of aggregators, they often lack some natural properties. In particular, the update should not conflict with any objective and should scale proportionally to the norm of each gradient. We propose a new aggregator specifically designed to satisfy this. Emphasizing conflict between objectives, we then highlight direct applications for our methods. Most notably, we introduce instance-wise risk minimization (IWRM), a learning paradigm in which the loss of each training example is considered a separate objective. On simple image classification tasks, IWRM exhibits promising results compared to the direct minimization of the average loss. The performance of our aggregator in those experiments also corroborates our theoretical findings. Lastly, as speed is the main limitation of JD, we provide a path towards a more efficient implementation.

Continual learning aims to learn a model from a continuous stream of data, but it mainly assumes a fixed number of data and tasks with clear task boundaries. However, in real-world scenarios, the number of input data and tasks is constantly changing in a statistical way, not a static way. Although recently introduced incremental learning scenarios having blurry task boundaries somewhat address the above issues, they still do not fully reflect the statistical properties of real-world situations because of the fixed ratio of disjoint and blurry samples. In this paper, we propose a new Stochastic incremental Blurry task boundary scenario, called Si-Blurry, which reflects the stochastic properties of the real-world. We find that there are two major challenges in the Si-Blurry scenario: (1) inter- and intra-task forgettings and (2) class imbalance problem. To alleviate them, we introduce Mask and Visual Prompt tuning (MVP). In MVP, to address the inter- and intra-task forgetting issues, we propose a novel instance-wise logit masking and contrastive visual prompt tuning loss. Both of them help our model discern the classes to be learned in the current batch. It results in consolidating the previous knowledge. In addition, to alleviate the class imbalance problem, we introduce a new gradient similarity-based focal loss and adaptive feature scaling to ease overfitting to the major classes and underfitting to the minor classes. Extensive experiments show that our proposed MVP significantly outperforms the existing state-of-the-art methods in our challenging Si-Blurry scenario.

Knowledge distillation is a powerful technique for transferring knowledge from a pre-trained teacher model to a student model. However, the true potential of knowledge transfer has not been fully explored. Existing approaches primarily focus on distilling individual information or instance-level relationships, overlooking the valuable information embedded in token-level relationships, which may be particularly affected by the long-tail effects. To address the above limitations, we propose a novel method called Knowledge Distillation with Token-level Relationship Graph (TRG) that leverages the token-wise relational knowledge to enhance the performance of knowledge distillation. By employing TRG, the student model can effectively emulate higher-level semantic information from the teacher model, resulting in improved distillation results. To further enhance the learning process, we introduce a token-wise contextual loss called contextual loss, which encourages the student model to capture the inner-instance semantic contextual of the teacher model. We conduct experiments to evaluate the effectiveness of the proposed method against several state-of-the-art approaches. Empirical results demonstrate the superiority of TRG across various visual classification tasks, including those involving imbalanced data. Our method consistently outperforms the existing baselines, establishing a new state-of-the-art performance in the field of knowledge distillation.

Loss functions serve as the foundation of supervised learning and are often chosen prior to model development. To avoid potentially ad hoc choices of losses, statistical decision theory describes a desirable property for losses known as properness, which asserts that Bayes' rule is optimal. Recent works have sought to learn losses and models jointly. Existing methods do this by fitting an inverse canonical link function which monotonically maps R to [0,1] to estimate probabilities for binary problems. In this paper, we extend monotonicity to maps between R^{C-1} and the projected probability simplex Delta^{C-1} by using monotonicity of gradients of convex functions. We present {\sc LegendreTron} as a novel and practical method that jointly learns proper canonical losses and probabilities for multiclass problems. Tested on a benchmark of domains with up to 1,000 classes, our experimental results show that our method consistently outperforms the natural multiclass baseline under a t-test at 99% significance on all datasets with greater than 10 classes.

We study the data selection problem, whose aim is to select a small representative subset of data that can be used to efficiently train a machine learning model. We present a new data selection approach based on k-means clustering and sensitivity sampling. Assuming access to an embedding representation of the data with respect to which the model loss is H\"older continuous, our approach provably allows selecting a set of ``typical'' k + 1/varepsilon^2 elements whose average loss corresponds to the average loss of the whole dataset, up to a multiplicative (1pmvarepsilon) factor and an additive varepsilon lambda Phi_k, where Phi_k represents the k-means cost for the input embeddings and lambda is the H\"older constant. We furthermore demonstrate the performance and scalability of our approach on fine-tuning foundation models and show that it outperforms state-of-the-art methods. We also show how it can be applied on linear regression, leading to a new sampling strategy that surprisingly matches the performances of leverage score sampling, while being conceptually simpler and more scalable.

Due to the rise of privacy concerns, in many practical applications the training data is aggregated before being shared with the learner, in order to protect privacy of users' sensitive responses. In an aggregate learning framework, the dataset is grouped into bags of samples, where each bag is available only with an aggregate response, providing a summary of individuals' responses in that bag. In this paper, we study two natural loss functions for learning from aggregate responses: bag-level loss and the instance-level loss. In the former, the model is learnt by minimizing a loss between aggregate responses and aggregate model predictions, while in the latter the model aims to fit individual predictions to the aggregate responses. In this work, we show that the instance-level loss can be perceived as a regularized form of the bag-level loss. This observation lets us compare the two approaches with respect to bias and variance of the resulting estimators, and introduce a novel interpolating estimator which combines the two approaches. For linear regression tasks, we provide a precise characterization of the risk of the interpolating estimator in an asymptotic regime where the size of the training set grows in proportion to the features dimension. Our analysis allows us to theoretically understand the effect of different factors, such as bag size on the model prediction risk. In addition, we propose a mechanism for differentially private learning from aggregate responses and derive the optimal bag size in terms of prediction risk-privacy trade-off. We also carry out thorough experiments to corroborate our theory and show the efficacy of the interpolating estimator.

Unsupervised contrastive learning has achieved outstanding success, while the mechanism of contrastive loss has been less studied. In this paper, we concentrate on the understanding of the behaviours of unsupervised contrastive loss. We will show that the contrastive loss is a hardness-aware loss function, and the temperature {\tau} controls the strength of penalties on hard negative samples. The previous study has shown that uniformity is a key property of contrastive learning. We build relations between the uniformity and the temperature {\tau} . We will show that uniformity helps the contrastive learning to learn separable features, however excessive pursuit to the uniformity makes the contrastive loss not tolerant to semantically similar samples, which may break the underlying semantic structure and be harmful to the formation of features useful for downstream tasks. This is caused by the inherent defect of the instance discrimination objective. Specifically, instance discrimination objective tries to push all different instances apart, ignoring the underlying relations between samples. Pushing semantically consistent samples apart has no positive effect for acquiring a prior informative to general downstream tasks. A well-designed contrastive loss should have some extents of tolerance to the closeness of semantically similar samples. Therefore, we find that the contrastive loss meets a uniformity-tolerance dilemma, and a good choice of temperature can compromise these two properties properly to both learn separable features and tolerant to semantically similar samples, improving the feature qualities and the downstream performances.

While scaling laws provide a reliable methodology for predicting train loss across compute scales for a single data distribution, less is known about how these predictions should change as we change the distribution. In this paper, we derive a strategy for predicting one loss from another and apply it to predict across different pre-training datasets and from pre-training data to downstream task data. Our predictions extrapolate well even at 20x the largest FLOP budget used to fit the curves. More precisely, we find that there are simple shifted power law relationships between (1) the train losses of two models trained on two separate datasets when the models are paired by training compute (train-to-train), (2) the train loss and the test loss on any downstream distribution for a single model (train-to-test), and (3) the test losses of two models trained on two separate train datasets (test-to-test). The results hold up for pre-training datasets that differ substantially (some are entirely code and others have no code at all) and across a variety of downstream tasks. Finally, we find that in some settings these shifted power law relationships can yield more accurate predictions than extrapolating single-dataset scaling laws.

While language models have exceptional capabilities at text generation, they lack a natural inductive bias for emitting numbers and thus struggle in tasks involving reasoning over quantities, especially arithmetics. This has particular relevance in scientific datasets where combinations of text and numerical data are abundant. One fundamental limitation is the nature of the CE loss, which assumes a nominal (categorical) scale and thus cannot convey proximity between generated number tokens. As a remedy, we here present two versions of a number token loss. The first is based on an L_p loss between the ground truth token value and the weighted sum of the predicted class probabilities. The second loss minimizes the Wasserstein-1 distance between the distribution of the predicted output probabilities and the ground truth distribution. These regression-like losses can easily be added to any language model and extend the CE objective during training. We compare the proposed schemes on a mathematics dataset against existing tokenization, encoding, and decoding schemes for improving number representation in language models. Our results reveal a significant improvement in numerical accuracy when equipping a standard T5 model with the proposed loss schemes.

In today's heavily overparameterized models, the value of the training loss provides few guarantees on model generalization ability. Indeed, optimizing only the training loss value, as is commonly done, can easily lead to suboptimal model quality. Motivated by prior work connecting the geometry of the loss landscape and generalization, we introduce a novel, effective procedure for instead simultaneously minimizing loss value and loss sharpness. In particular, our procedure, Sharpness-Aware Minimization (SAM), seeks parameters that lie in neighborhoods having uniformly low loss; this formulation results in a min-max optimization problem on which gradient descent can be performed efficiently. We present empirical results showing that SAM improves model generalization across a variety of benchmark datasets (e.g., CIFAR-10, CIFAR-100, ImageNet, finetuning tasks) and models, yielding novel state-of-the-art performance for several. Additionally, we find that SAM natively provides robustness to label noise on par with that provided by state-of-the-art procedures that specifically target learning with noisy labels. We open source our code at https://github.com/google-research/sam.

The loss landscape of neural networks is a critical aspect of their training, and understanding its properties is essential for improving their performance. In this paper, we investigate how the loss surface changes when the sample size increases, a previously unexplored issue. We theoretically analyze the convergence of the loss landscape in a fully connected neural network and derive upper bounds for the difference in loss function values when adding a new object to the sample. Our empirical study confirms these results on various datasets, demonstrating the convergence of the loss function surface for image classification tasks. Our findings provide insights into the local geometry of neural loss landscapes and have implications for the development of sample size determination techniques.

Learning with few samples is a major challenge for parameter-rich models like deep networks. In contrast, people learn complex new concepts even from very few examples, suggesting that the sample complexity of learning can often be reduced. Many approaches to few-shot learning build on transferring a representation from well-sampled classes, or using meta learning to favor architectures that can learn with few samples. Unfortunately, such approaches often struggle when learning in an online way or with non-stationary data streams. Here we describe a new approach to learn with fewer samples, by using additional information that is provided per sample. Specifically, we show how the sample complexity can be reduced by providing semantic information about the relevance of features per sample, like information about the presence of objects in a scene or confidence of detecting attributes in an image. We provide an improved generalization error bound for this case. We cast the problem of using per-sample feature relevance by using a new ellipsoid-margin loss, and develop an online algorithm that minimizes this loss effectively. Empirical evaluation on two machine vision benchmarks for scene classification and fine-grain bird classification demonstrate the benefits of this approach for few-shot learning.

Multiple Instance Learning (MIL) is a sub-domain of classification problems with positive and negative labels and a "bag" of inputs, where the label is positive if and only if a positive element is contained within the bag, and otherwise is negative. Training in this context requires associating the bag-wide label to instance-level information, and implicitly contains a causal assumption and asymmetry to the task (i.e., you can't swap the labels without changing the semantics). MIL problems occur in healthcare (one malignant cell indicates cancer), cyber security (one malicious executable makes an infected computer), and many other tasks. In this work, we examine five of the most prominent deep-MIL models and find that none of them respects the standard MIL assumption. They are able to learn anti-correlated instances, i.e., defaulting to "positive" labels until seeing a negative counter-example, which should not be possible for a correct MIL model. We suspect that enhancements and other works derived from these models will share the same issue. In any context in which these models are being used, this creates the potential for learning incorrect models, which creates risk of operational failure. We identify and demonstrate this problem via a proposed "algorithmic unit test", where we create synthetic datasets that can be solved by a MIL respecting model, and which clearly reveal learning that violates MIL assumptions. The five evaluated methods each fail one or more of these tests. This provides a model-agnostic way to identify violations of modeling assumptions, which we hope will be useful for future development and evaluation of MIL models.

The increasing complexity of foundational models underscores the necessity for explainability, particularly for fine-tuning, the most widely used training method for adapting models to downstream tasks. Instance attribution, one type of explanation, attributes the model prediction to each training example by an instance score. However, the robustness of instance scores, specifically towards dataset resampling, has been overlooked. To bridge this gap, we propose a notion of robustness on the sign of the instance score. We theoretically and empirically demonstrate that the popular leave-one-out-based methods lack robustness, while the Shapley value behaves significantly better, but at a higher computational cost. Accordingly, we introduce an efficient fine-tuning-free approximation of the Shapley value (FreeShap) for instance attribution based on the neural tangent kernel. We empirically demonstrate that FreeShap outperforms other methods for instance attribution and other data-centric applications such as data removal, data selection, and wrong label detection, and further generalize our scale to large language models (LLMs). Our code is available at https://github.com/JTWang2000/FreeShap.

We initiate the study of proper losses for evaluating generative models in the discrete setting. Unlike traditional proper losses, we treat both the generative model and the target distribution as black-boxes, only assuming ability to draw i.i.d. samples. We define a loss to be black-box proper if the generative distribution that minimizes expected loss is equal to the target distribution. Using techniques from statistical estimation theory, we give a general construction and characterization of black-box proper losses: they must take a polynomial form, and the number of draws from the model and target distribution must exceed the degree of the polynomial. The characterization rules out a loss whose expectation is the cross-entropy between the target distribution and the model. By extending the construction to arbitrary sampling schemes such as Poisson sampling, however, we show that one can construct such a loss.

Instance-level image classification tasks have traditionally relied on single-instance labels to train models, e.g., few-shot learning and transfer learning. However, set-level coarse-grained labels that capture relationships among instances can provide richer information in real-world scenarios. In this paper, we present a novel approach to enhance instance-level image classification by leveraging set-level labels. We provide a theoretical analysis of the proposed method, including recognition conditions for fast excess risk rate, shedding light on the theoretical foundations of our approach. We conducted experiments on two distinct categories of datasets: natural image datasets and histopathology image datasets. Our experimental results demonstrate the effectiveness of our approach, showcasing improved classification performance compared to traditional single-instance label-based methods. Notably, our algorithm achieves 13% improvement in classification accuracy compared to the strongest baseline on the histopathology image classification benchmarks. Importantly, our experimental findings align with the theoretical analysis, reinforcing the robustness and reliability of our proposed method. This work bridges the gap between instance-level and set-level image classification, offering a promising avenue for advancing the capabilities of image classification models with set-level coarse-grained labels.

Much research in machine learning involves finding appropriate inductive biases (e.g. convolutional neural networks, momentum-based optimizers, transformers) to promote generalization on tasks. However, quantification of the amount of inductive bias associated with these architectures and hyperparameters has been limited. We propose a novel method for efficiently computing the inductive bias required for generalization on a task with a fixed training data budget; formally, this corresponds to the amount of information required to specify well-generalizing models within a specific hypothesis space of models. Our approach involves modeling the loss distribution of random hypotheses drawn from a hypothesis space to estimate the required inductive bias for a task relative to these hypotheses. Unlike prior work, our method provides a direct estimate of inductive bias without using bounds and is applicable to diverse hypothesis spaces. Moreover, we derive approximation error bounds for our estimation approach in terms of the number of sampled hypotheses. Consistent with prior results, our empirical results demonstrate that higher dimensional tasks require greater inductive bias. We show that relative to other expressive model classes, neural networks as a model class encode large amounts of inductive bias. Furthermore, our measure quantifies the relative difference in inductive bias between different neural network architectures. Our proposed inductive bias metric provides an information-theoretic interpretation of the benefits of specific model architectures for certain tasks and provides a quantitative guide to developing tasks requiring greater inductive bias, thereby encouraging the development of more powerful inductive biases.

Pretraining large language models (LLMs) on vast and heterogeneous datasets is crucial for achieving state-of-the-art performance across diverse downstream tasks. However, current training paradigms treat all samples equally, overlooking the importance or relevance of individual samples throughout the training process. Existing reweighting strategies, which primarily focus on group-level data importance, fail to leverage fine-grained instance-level information and do not adapt dynamically to individual sample importance as training progresses. In this paper, we introduce novel algorithms for dynamic, instance-level data reweighting aimed at improving both the efficiency and effectiveness of LLM pretraining. Our methods adjust the weight of each training sample based on its loss value in an online fashion, allowing the model to dynamically focus on more informative or important samples at the current training stage. In particular, our framework allows us to systematically devise reweighting strategies deprioritizing redundant or uninformative data, which we find tend to work best. Furthermore, we develop a new theoretical framework for analyzing the impact of loss-based reweighting on the convergence of gradient-based optimization, providing the first formal characterization of how these strategies affect convergence bounds. We empirically validate our approach across a spectrum of tasks, from pretraining 7B and 1.4B parameter LLMs to smaller-scale language models and linear regression problems, demonstrating that our loss-based reweighting approach can lead to faster convergence and significantly improved performance.

Few-shot learning is a challenging area of research that aims to learn new concepts with only a few labeled samples of data. Recent works based on metric-learning approaches leverage the meta-learning approach, which is encompassed by episodic tasks that make use a support (training) and query set (test) with the objective of learning a similarity comparison metric between those sets. Due to the lack of data, the learning process of the embedding network becomes an important part of the few-shot task. Previous works have addressed this problem using metric learning approaches, but the properties of the underlying latent space and the separability of the difference classes on it was not entirely enforced. In this work, we propose two different loss functions which consider the importance of the embedding vectors by looking at the intra-class and inter-class distance between the few data. The first loss function is the Proto-Triplet Loss, which is based on the original triplet loss with the modifications needed to better work on few-shot scenarios. The second loss function, which we dub ICNN loss is based on an inter and intra class nearest neighbors score, which help us to assess the quality of embeddings obtained from the trained network. Our results, obtained from a extensive experimental setup show a significant improvement in accuracy in the miniImagenNet benchmark compared to other metric-based few-shot learning methods by a margin of 2%, demonstrating the capability of these loss functions to allow the network to generalize better to previously unseen classes. In our experiments, we demonstrate competitive generalization capabilities to other domains, such as the Caltech CUB, Dogs and Cars datasets compared with the state of the art.

A large-scale deep model pre-trained on massive labeled or unlabeled data transfers well to downstream tasks. Linear evaluation freezes parameters in the pre-trained model and trains a linear classifier separately, which is efficient and attractive for transfer. However, little work has investigated the classifier in linear evaluation except for the default logistic regression. Inspired by the statistical efficiency of naive Bayes, the paper revisits the classical topic on discriminative vs. generative classifiers. Theoretically, the paper considers the surrogate loss instead of the zero-one loss in analyses and generalizes the classical results from binary cases to multiclass ones. We show that, under mild assumptions, multiclass naive Bayes requires O(log n) samples to approach its asymptotic error while the corresponding multiclass logistic regression requires O(n) samples, where n is the feature dimension. To establish it, we present a multiclass H-consistency bound framework and an explicit bound for logistic loss, which are of independent interests. Simulation results on a mixture of Gaussian validate our theoretical findings. Experiments on various pre-trained deep vision models show that naive Bayes consistently converges faster as the number of data increases. Besides, naive Bayes shows promise in few-shot cases and we observe the "two regimes" phenomenon in pre-trained supervised models. Our code is available at https://github.com/ML-GSAI/Revisiting-Dis-vs-Gen-Classifiers.

In most machine learning tasks, we evaluate a model M on a given data population S by measuring a population-level metric F(S;M). Examples of such evaluation metric F include precision/recall for (binary) recognition, the F1 score for multi-class classification, and the BLEU metric for language generation. On the other hand, the model M is trained by optimizing a sample-level loss G(S_t;M) at each learning step t, where S_t is a subset of S (a.k.a. the mini-batch). Popular choices of G include cross-entropy loss, the Dice loss, and sentence-level BLEU scores. A fundamental assumption behind this paradigm is that the mean value of the sample-level loss G, if averaged over all possible samples, should effectively represent the population-level metric F of the task, such as, that E[ G(S_t;M) ] approx F(S;M). In this paper, we systematically investigate the above assumption in several NLP tasks. We show, both theoretically and experimentally, that some popular designs of the sample-level loss G may be inconsistent with the true population-level metric F of the task, so that models trained to optimize the former can be substantially sub-optimal to the latter, a phenomenon we call it, Simpson's bias, due to its deep connections with the classic paradox known as Simpson's reversal paradox in statistics and social sciences.

Digitizing pathological images into gigapixel Whole Slide Images (WSIs) has opened new avenues for Computational Pathology (CPath). As positive tissue comprises only a small fraction of gigapixel WSIs, existing Multiple Instance Learning (MIL) methods typically focus on identifying salient instances via attention mechanisms. However, this leads to a bias towards easy-to-classify instances while neglecting challenging ones. Recent studies have shown that hard examples are crucial for accurately modeling discriminative boundaries. Applying such an idea at the instance level, we elaborate a novel MIL framework with masked hard instance mining (MHIM-MIL), which utilizes a Siamese structure with a consistency constraint to explore the hard instances. Using a class-aware instance probability, MHIM-MIL employs a momentum teacher to mask salient instances and implicitly mine hard instances for training the student model. To obtain diverse, non-redundant hard instances, we adopt large-scale random masking while utilizing a global recycle network to mitigate the risk of losing key features. Furthermore, the student updates the teacher using an exponential moving average, which identifies new hard instances for subsequent training iterations and stabilizes optimization. Experimental results on cancer diagnosis, subtyping, survival analysis tasks, and 12 benchmarks demonstrate that MHIM-MIL outperforms the latest methods in both performance and efficiency. The code is available at: https://github.com/DearCaat/MHIM-MIL.

Modern machine learning requires system designers to specify aspects of the learning pipeline, such as losses, architectures, and optimizers. Meta-learning, or learning-to-learn, instead aims to learn those aspects, and promises to unlock greater capabilities with less manual effort. One particularly ambitious goal of meta-learning is to train general-purpose in-context learning algorithms from scratch, using only black-box models with minimal inductive bias. Such a model takes in training data, and produces test-set predictions across a wide range of problems, without any explicit definition of an inference model, training loss, or optimization algorithm. In this paper we show that Transformers and other black-box models can be meta-trained to act as general-purpose in-context learners. We characterize transitions between algorithms that generalize, algorithms that memorize, and algorithms that fail to meta-train at all, induced by changes in model size, number of tasks, and meta-optimization. We further show that the capabilities of meta-trained algorithms are bottlenecked by the accessible state size (memory) determining the next prediction, unlike standard models which are thought to be bottlenecked by parameter count. Finally, we propose practical interventions such as biasing the training distribution that improve the meta-training and meta-generalization of general-purpose in-context learning algorithms.

Most of the current self-supervised representation learning (SSL) methods are based on the contrastive loss and the instance-discrimination task, where augmented versions of the same image instance ("positives") are contrasted with instances extracted from other images ("negatives"). For the learning to be effective, many negatives should be compared with a positive pair, which is computationally demanding. In this paper, we propose a different direction and a new loss function for SSL, which is based on the whitening of the latent-space features. The whitening operation has a "scattering" effect on the batch samples, avoiding degenerate solutions where all the sample representations collapse to a single point. Our solution does not require asymmetric networks and it is conceptually simple. Moreover, since negatives are not needed, we can extract multiple positive pairs from the same image instance. The source code of the method and of all the experiments is available at: https://github.com/htdt/self-supervised.

Scaling laws predict the loss of a target machine learning model by extrapolating from easier-to-train models with fewer parameters or smaller training sets. This provides an efficient way for practitioners and researchers alike to compare pretraining decisions involving optimizers, datasets, and model architectures. Despite the widespread use of scaling laws to model the dynamics of language model training, there has been little work on understanding how to best estimate and interpret them. We collect (and release) a large-scale dataset containing losses and downstream evaluations for 485 previously published pretrained models. We use these to estimate more than 1000 scaling laws, then derive a set of best practices for estimating scaling laws in new model families. We find that fitting scaling laws to intermediate checkpoints of training runs (and not just their final losses) substantially improves accuracy, and that -- all else equal -- estimates of performance are generally most accurate when derived from other models of similar sizes. However, because there is a significant degree of variability across model seeds, training multiple small models is sometimes more useful than training a single large one. Moreover, while different model families differ scaling behavior, they are often similar enough that a target model's behavior can be predicted from a single model with the same architecture, along with scaling parameter estimates derived from other model families.

We consider the problem of Learning from Label Proportions (LLP), a weakly supervised classification setup where instances are grouped into "bags", and only the frequency of class labels at each bag is available. Albeit, the objective of the learner is to achieve low task loss at an individual instance level. Here we propose Easyllp: a flexible and simple-to-implement debiasing approach based on aggregate labels, which operates on arbitrary loss functions. Our technique allows us to accurately estimate the expected loss of an arbitrary model at an individual level. We showcase the flexibility of our approach by applying it to popular learning frameworks, like Empirical Risk Minimization (ERM) and Stochastic Gradient Descent (SGD) with provable guarantees on instance level performance. More concretely, we exhibit a variance reduction technique that makes the quality of LLP learning deteriorate only by a factor of k (k being bag size) in both ERM and SGD setups, as compared to full supervision. Finally, we validate our theoretical results on multiple datasets demonstrating our algorithm performs as well or better than previous LLP approaches in spite of its simplicity.

Instance embeddings are an efficient and versatile image representation that facilitates applications like recognition, verification, retrieval, and clustering. Many metric learning methods represent the input as a single point in the embedding space. Often the distance between points is used as a proxy for match confidence. However, this can fail to represent uncertainty arising when the input is ambiguous, e.g., due to occlusion or blurriness. This work addresses this issue and explicitly models the uncertainty by hedging the location of each input in the embedding space. We introduce the hedged instance embedding (HIB) in which embeddings are modeled as random variables and the model is trained under the variational information bottleneck principle. Empirical results on our new N-digit MNIST dataset show that our method leads to the desired behavior of hedging its bets across the embedding space upon encountering ambiguous inputs. This results in improved performance for image matching and classification tasks, more structure in the learned embedding space, and an ability to compute a per-exemplar uncertainty measure that is correlated with downstream performance.

In representation learning, uniformity refers to the uniform feature distribution in the latent space (i.e., unit hypersphere). Previous work has shown that improving uniformity contributes to the learning of under-represented classes. However, most of the previous work focused on classification; the representation space of imbalanced regression remains unexplored. Classification-based methods are not suitable for regression tasks because they cluster features into distinct groups without considering the continuous and ordered nature essential for regression. In a geometric aspect, we uniquely focus on ensuring uniformity in the latent space for imbalanced regression through two key losses: enveloping and homogeneity. The enveloping loss encourages the induced trace to uniformly occupy the surface of a hypersphere, while the homogeneity loss ensures smoothness, with representations evenly spaced at consistent intervals. Our method integrates these geometric principles into the data representations via a Surrogate-driven Representation Learning (SRL) framework. Experiments with real-world regression and operator learning tasks highlight the importance of uniformity in imbalanced regression and validate the efficacy of our geometry-based loss functions.

Recognition in low quality face datasets is challenging because facial attributes are obscured and degraded. Advances in margin-based loss functions have resulted in enhanced discriminability of faces in the embedding space. Further, previous studies have studied the effect of adaptive losses to assign more importance to misclassified (hard) examples. In this work, we introduce another aspect of adaptiveness in the loss function, namely the image quality. We argue that the strategy to emphasize misclassified samples should be adjusted according to their image quality. Specifically, the relative importance of easy or hard samples should be based on the sample's image quality. We propose a new loss function that emphasizes samples of different difficulties based on their image quality. Our method achieves this in the form of an adaptive margin function by approximating the image quality with feature norms. Extensive experiments show that our method, AdaFace, improves the face recognition performance over the state-of-the-art (SoTA) on four datasets (IJB-B, IJB-C, IJB-S and TinyFace). Code and models are released in https://github.com/mk-minchul/AdaFace.

This paper offers a new perspective to ease the challenge of domain generalization, which involves maintaining robust results even in unseen environments. Our design focuses on the decision-making process in the final classifier layer. Specifically, we propose treating the element-wise contributions to the final results as the rationale for making a decision and representing the rationale for each sample as a matrix. For a well-generalized model, we suggest the rationale matrices for samples belonging to the same category should be similar, indicating the model relies on domain-invariant clues to make decisions, thereby ensuring robust results. To implement this idea, we introduce a rationale invariance loss as a simple regularization technique, requiring only a few lines of code. Our experiments demonstrate that the proposed approach achieves competitive results across various datasets, despite its simplicity. Code is available at https://github.com/liangchen527/RIDG.

Deep embeddings answer one simple question: How similar are two images? Learning these embeddings is the bedrock of verification, zero-shot learning, and visual search. The most prominent approaches optimize a deep convolutional network with a suitable loss function, such as contrastive loss or triplet loss. While a rich line of work focuses solely on the loss functions, we show in this paper that selecting training examples plays an equally important role. We propose distance weighted sampling, which selects more informative and stable examples than traditional approaches. In addition, we show that a simple margin based loss is sufficient to outperform all other loss functions. We evaluate our approach on the Stanford Online Products, CAR196, and the CUB200-2011 datasets for image retrieval and clustering, and on the LFW dataset for face verification. Our method achieves state-of-the-art performance on all of them.

Few shot classification aims to learn to recognize novel categories using only limited samples per category. Most current few shot methods use a base dataset rich in labeled examples to train an encoder that is used for obtaining representations of support instances for novel classes. Since the test instances are from a distribution different to the base distribution, their feature representations are of poor quality, degrading performance. In this paper we propose to make use of the well-trained feature representations of the base dataset that are closest to each support instance to improve its representation during meta-test time. To this end, we propose BaseTransformers, that attends to the most relevant regions of the base dataset feature space and improves support instance representations. Experiments on three benchmark data sets show that our method works well for several backbones and achieves state-of-the-art results in the inductive one shot setting. Code is available at github.com/mayug/BaseTransformers

Large foundation models are typically trained on data from multiple domains, with the data mixture--the proportion of each domain used--playing a critical role in model performance. The standard approach to selecting this mixture relies on trial and error, which becomes impractical for large-scale pretraining. We propose a systematic method to determine the optimal data mixture for any target domain using scaling laws. Our approach accurately predicts the loss of a model of size N trained with D tokens and a specific domain weight vector h. We validate the universality of these scaling laws by demonstrating their predictive power in three distinct and large-scale settings: large language model (LLM), native multimodal model (NMM), and large vision models (LVM) pretraining. We further show that these scaling laws can extrapolate to new data mixtures and across scales: their parameters can be accurately estimated using a few small-scale training runs, and used to estimate the performance at larger scales and unseen domain weights. The scaling laws allow to derive the optimal domain weights for any target domain under a given training budget (N,D), providing a principled alternative to costly trial-and-error methods.

Many evaluation metrics can be used to assess the performance of models in binary classification tasks. However, most of them are derived from a confusion matrix in a non-differentiable form, making it very difficult to generate a differentiable loss function that could directly optimize them. The lack of solutions to bridge this challenge not only hinders our ability to solve difficult tasks, such as imbalanced learning, but also requires the deployment of computationally expensive hyperparameter search processes in model selection. In this paper, we propose a general-purpose approach that transforms any confusion matrix-based metric into a loss function, AnyLoss, that is available in optimization processes. To this end, we use an approximation function to make a confusion matrix represented in a differentiable form, and this approach enables any confusion matrix-based metric to be directly used as a loss function. The mechanism of the approximation function is provided to ensure its operability and the differentiability of our loss functions is proved by suggesting their derivatives. We conduct extensive experiments under diverse neural networks with many datasets, and we demonstrate their general availability to target any confusion matrix-based metrics. Our method, especially, shows outstanding achievements in dealing with imbalanced datasets, and its competitive learning speed, compared to multiple baseline models, underscores its efficiency.

Macro-AUC is the arithmetic mean of the class-wise AUCs in multi-label learning and is commonly used in practice. However, its theoretical understanding is far lacking. Toward solving it, we characterize the generalization properties of various learning algorithms based on the corresponding surrogate losses w.r.t. Macro-AUC. We theoretically identify a critical factor of the dataset affecting the generalization bounds: the label-wise class imbalance. Our results on the imbalance-aware error bounds show that the widely-used univariate loss-based algorithm is more sensitive to the label-wise class imbalance than the proposed pairwise and reweighted loss-based ones, which probably implies its worse performance. Moreover, empirical results on various datasets corroborate our theory findings. To establish it, technically, we propose a new (and more general) McDiarmid-type concentration inequality, which may be of independent interest.

Machine learning models will often fail when deployed in an environment with a data distribution that is different than the training distribution. When multiple environments are available during training, many methods exist that learn representations which are invariant across the different distributions, with the hope that these representations will be transportable to unseen domains. In this work, we present a nonparametric strategy for learning invariant representations based on the recently-proposed Nadaraya-Watson (NW) head. The NW head makes a prediction by comparing the learned representations of the query to the elements of a support set that consists of labeled data. We demonstrate that by manipulating the support set, one can encode different causal assumptions. In particular, restricting the support set to a single environment encourages the model to learn invariant features that do not depend on the environment. We present a causally-motivated setup for our modeling and training strategy and validate on three challenging real-world domain generalization tasks in computer vision.

Offline optimization has recently emerged as an increasingly popular approach to mitigate the prohibitively expensive cost of online experimentation. The key idea is to learn a surrogate of the black-box function that underlines the target experiment using a static (offline) dataset of its previous input-output queries. Such an approach is, however, fraught with an out-of-distribution issue where the learned surrogate becomes inaccurate outside the offline data regimes. To mitigate this, existing offline optimizers have proposed numerous conditioning techniques to prevent the learned surrogate from being too erratic. Nonetheless, such conditioning strategies are often specific to particular surrogate or search models, which might not generalize to a different model choice. This motivates us to develop a model-agnostic approach instead, which incorporates a notion of model sharpness into the training loss of the surrogate as a regularizer. Our approach is supported by a new theoretical analysis demonstrating that reducing surrogate sharpness on the offline dataset provably reduces its generalized sharpness on unseen data. Our analysis extends existing theories from bounding generalized prediction loss (on unseen data) with loss sharpness to bounding the worst-case generalized surrogate sharpness with its empirical estimate on training data, providing a new perspective on sharpness regularization. Our extensive experimentation on a diverse range of optimization tasks also shows that reducing surrogate sharpness often leads to significant improvement, marking (up to) a noticeable 9.6% performance boost. Our code is publicly available at https://github.com/cuong-dm/IGNITE

Scaling laws guide the development of large language models (LLMs) by offering estimates for the optimal balance of model size, tokens, and compute. More recently, loss-to-loss scaling laws that relate losses across pretraining datasets and downstream tasks have emerged as a powerful tool for understanding and improving LLM performance. In this work, we investigate which factors most strongly influence loss-to-loss scaling. Our experiments reveal that the pretraining data and tokenizer determine the scaling trend. In contrast, model size, optimization hyperparameters, and even significant architectural differences, such as between transformer-based models like Llama and state-space models like Mamba, have limited impact. Consequently, practitioners should carefully curate suitable pretraining datasets for optimal downstream performance, while architectures and other settings can be freely optimized for training efficiency.

Multiple Instance Learning (MIL) is a cornerstone approach in computational pathology (CPath) for generating clinically meaningful slide-level embeddings from gigapixel tissue images. However, MIL often struggles with small, weakly supervised clinical datasets. In contrast to fields such as NLP and conventional computer vision, where transfer learning is widely used to address data scarcity, the transferability of MIL models remains poorly understood. In this study, we systematically evaluate the transfer learning capabilities of pretrained MIL models by assessing 11 models across 21 pretraining tasks for morphological and molecular subtype prediction. Our results show that pretrained MIL models, even when trained on different organs than the target task, consistently outperform models trained from scratch. Moreover, pretraining on pancancer datasets enables strong generalization across organs and tasks, outperforming slide foundation models while using substantially less pretraining data. These findings highlight the robust adaptability of MIL models and demonstrate the benefits of leveraging transfer learning to boost performance in CPath. Lastly, we provide a resource which standardizes the implementation of MIL models and collection of pretrained model weights on popular CPath tasks, available at https://github.com/mahmoodlab/MIL-Lab

We propose prototypical networks for the problem of few-shot classification, where a classifier must generalize to new classes not seen in the training set, given only a small number of examples of each new class. Prototypical networks learn a metric space in which classification can be performed by computing distances to prototype representations of each class. Compared to recent approaches for few-shot learning, they reflect a simpler inductive bias that is beneficial in this limited-data regime, and achieve excellent results. We provide an analysis showing that some simple design decisions can yield substantial improvements over recent approaches involving complicated architectural choices and meta-learning. We further extend prototypical networks to zero-shot learning and achieve state-of-the-art results on the CU-Birds dataset.

The whole slide image (WSI) classification is often formulated as a multiple instance learning (MIL) problem. Since the positive tissue is only a small fraction of the gigapixel WSI, existing MIL methods intuitively focus on identifying salient instances via attention mechanisms. However, this leads to a bias towards easy-to-classify instances while neglecting hard-to-classify instances. Some literature has revealed that hard examples are beneficial for modeling a discriminative boundary accurately. By applying such an idea at the instance level, we elaborate a novel MIL framework with masked hard instance mining (MHIM-MIL), which uses a Siamese structure (Teacher-Student) with a consistency constraint to explore the potential hard instances. With several instance masking strategies based on attention scores, MHIM-MIL employs a momentum teacher to implicitly mine hard instances for training the student model, which can be any attention-based MIL model. This counter-intuitive strategy essentially enables the student to learn a better discriminating boundary. Moreover, the student is used to update the teacher with an exponential moving average (EMA), which in turn identifies new hard instances for subsequent training iterations and stabilizes the optimization. Experimental results on the CAMELYON-16 and TCGA Lung Cancer datasets demonstrate that MHIM-MIL outperforms other latest methods in terms of performance and training cost. The code is available at: https://github.com/DearCaat/MHIM-MIL.

Real-world datasets exhibit imbalances of varying types and degrees. Several techniques based on re-weighting and margin adjustment of loss are often used to enhance the performance of neural networks, particularly on minority classes. In this work, we analyze the class-imbalanced learning problem by examining the loss landscape of neural networks trained with re-weighting and margin-based techniques. Specifically, we examine the spectral density of Hessian of class-wise loss, through which we observe that the network weights converge to a saddle point in the loss landscapes of minority classes. Following this observation, we also find that optimization methods designed to escape from saddle points can be effectively used to improve generalization on minority classes. We further theoretically and empirically demonstrate that Sharpness-Aware Minimization (SAM), a recent technique that encourages convergence to a flat minima, can be effectively used to escape saddle points for minority classes. Using SAM results in a 6.2\% increase in accuracy on the minority classes over the state-of-the-art Vector Scaling Loss, leading to an overall average increase of 4\% across imbalanced datasets. The code is available at: https://github.com/val-iisc/Saddle-LongTail.

Despite being the standard loss function to train multi-class neural networks, the log-softmax has two potential limitations. First, it involves computations that scale linearly with the number of output classes, which can restrict the size of problems we are able to tackle with current hardware. Second, it remains unclear how close it matches the task loss such as the top-k error rate or other non-differentiable evaluation metrics which we aim to optimize ultimately. In this paper, we introduce an alternative classification loss function, the Z-loss, which is designed to address these two issues. Unlike the log-softmax, it has the desirable property of belonging to the spherical loss family (Vincent et al., 2015), a class of loss functions for which training can be performed very efficiently with a complexity independent of the number of output classes. We show experimentally that it significantly outperforms the other spherical loss functions previously investigated. Furthermore, we show on a word language modeling task that it also outperforms the log-softmax with respect to certain ranking scores, such as top-k scores, suggesting that the Z-loss has the flexibility to better match the task loss. These qualities thus makes the Z-loss an appealing candidate to train very efficiently large output networks such as word-language models or other extreme classification problems. On the One Billion Word (Chelba et al., 2014) dataset, we are able to train a model with the Z-loss 40 times faster than the log-softmax and more than 4 times faster than the hierarchical softmax.

Neural network training relies on our ability to find "good" minimizers of highly non-convex loss functions. It is well-known that certain network architecture designs (e.g., skip connections) produce loss functions that train easier, and well-chosen training parameters (batch size, learning rate, optimizer) produce minimizers that generalize better. However, the reasons for these differences, and their effects on the underlying loss landscape, are not well understood. In this paper, we explore the structure of neural loss functions, and the effect of loss landscapes on generalization, using a range of visualization methods. First, we introduce a simple "filter normalization" method that helps us visualize loss function curvature and make meaningful side-by-side comparisons between loss functions. Then, using a variety of visualizations, we explore how network architecture affects the loss landscape, and how training parameters affect the shape of minimizers.

With the growing popularity of RAG, the capabilities of embedding models are gaining increasing attention. Embedding models are primarily trained through contrastive loss learning, with negative examples being a key component. Previous work has proposed various hard negative mining strategies, but these strategies are typically employed as preprocessing steps. In this paper, we propose the conan-embedding model, which maximizes the utilization of more and higher-quality negative examples. Specifically, since the model's ability to handle preprocessed negative examples evolves during training, we propose dynamic hard negative mining method to expose the model to more challenging negative examples throughout the training process. Secondly, contrastive learning requires as many negative examples as possible but is limited by GPU memory constraints. Therefore, we use a Cross-GPU balancing Loss to provide more negative examples for embedding training and balance the batch size across multiple tasks. Moreover, we also discovered that the prompt-response pairs from LLMs can be used for embedding training. Our approach effectively enhances the capabilities of embedding models, currently ranking first on the Chinese leaderboard of Massive text embedding benchmark

As the application of generative adversarial networks (GANs) expands, it becomes increasingly critical to develop a unified approach that improves performance across various generative tasks. One effective strategy that applies to any machine learning task is identifying harmful instances, whose removal improves the performance. While previous studies have successfully estimated these harmful training instances in supervised settings, their approaches are not easily applicable to GANs. The challenge lies in two requirements of the previous approaches that do not apply to GANs. First, previous approaches require that the absence of a training instance directly affects the parameters. However, in the training for GANs, the instances do not directly affect the generator's parameters since they are only fed into the discriminator. Second, previous approaches assume that the change in loss directly quantifies the harmfulness of the instance to a model's performance, while common types of GAN losses do not always reflect the generative performance. To overcome the first challenge, we propose influence estimation methods that use the Jacobian of the generator's gradient with respect to the discriminator's parameters (and vice versa). Such a Jacobian represents the indirect effect between two models: how removing an instance from the discriminator's training changes the generator's parameters. Second, we propose an instance evaluation scheme that measures the harmfulness of each training instance based on how a GAN evaluation metric (e.g., Inception score) is expected to change by the instance's removal. Furthermore, we demonstrate that removing the identified harmful instances significantly improves the generative performance on various GAN evaluation metrics.

In dense retrieval, effective training hinges on selecting high quality hard negatives while avoiding false negatives. Recent methods apply heuristics based on positive document scores to identify hard negatives, improving both performance and interpretability. However, these global, example agnostic strategies often miss instance specific false negatives. To address this, we propose a learnable adapter module that monitors Bi-Encoder representations to estimate the likelihood that a hard negative is actually a false negative. This probability is modeled dynamically and contextually, enabling fine-grained, query specific judgments. The predicted scores are used in two downstream components: (1) resampling, where negatives are reweighted during training, and (2) reranking, where top-k retrieved documents are reordered at inference. Empirical results on standard benchmarks show that our adapter-enhanced framework consistently outperforms strong Bi-Encoder baselines, underscoring the benefit of explicit false negative modeling in dense retrieval.

Recently, contrastive learning has become a key component in fine-tuning code search models for software development efficiency and effectiveness. It pulls together positive code snippets while pushing negative samples away given search queries. Among contrastive learning, InfoNCE is the most widely used loss function due to its better performance. However, the following problems in negative samples of InfoNCE may deteriorate its representation learning: 1) The existence of false negative samples in large code corpora due to duplications. 2). The failure to explicitly differentiate between the potential relevance of negative samples. As an example, a bubble sorting algorithm example is less ``negative'' than a file saving function for the quick sorting algorithm query. In this paper, we tackle the above problems by proposing a simple yet effective Soft-InfoNCE loss that inserts weight terms into InfoNCE. In our proposed loss function, we apply three methods to estimate the weights of negative pairs and show that the vanilla InfoNCE loss is a special case of Soft-InfoNCE. Theoretically, we analyze the effects of Soft-InfoNCE on controlling the distribution of learnt code representations and on deducing a more precise mutual information estimation. We furthermore discuss the superiority of proposed loss functions with other design alternatives. Extensive experiments demonstrate the effectiveness of Soft-InfoNCE and weights estimation methods under state-of-the-art code search models on a large-scale public dataset consisting of six programming languages. Source code is available at https://github.com/Alex-HaochenLi/Soft-InfoNCE.

Multiple Instance learning (MIL) models have been extensively used in pathology to predict biomarkers and risk-stratify patients from gigapixel-sized images. Machine learning problems in medical imaging often deal with rare diseases, making it important for these models to work in a label-imbalanced setting. In pathology images, there is another level of imbalance, where given a positively labeled Whole Slide Image (WSI), only a fraction of pixels within it contribute to the positive label. This compounds the severity of imbalance and makes imbalanced classification in pathology challenging. Furthermore, these imbalances can occur in out-of-distribution (OOD) datasets when the models are deployed in the real-world. We leverage the idea that decoupling feature and classifier learning can lead to improved decision boundaries for label imbalanced datasets. To this end, we investigate the integration of supervised contrastive learning with multiple instance learning (SC-MIL). Specifically, we propose a joint-training MIL framework in the presence of label imbalance that progressively transitions from learning bag-level representations to optimal classifier learning. We perform experiments with different imbalance settings for two well-studied problems in cancer pathology: subtyping of non-small cell lung cancer and subtyping of renal cell carcinoma. SC-MIL provides large and consistent improvements over other techniques on both in-distribution (ID) and OOD held-out sets across multiple imbalanced settings.

The recent success of machine learning models, especially large-scale classifiers and language models, relies heavily on training with massive data. These data are often collected from online sources. This raises serious concerns about the protection of user data, as individuals may not have given consent for their data to be used in training. To address this concern, recent studies introduce the concept of unlearnable examples, i.e., data instances that appear natural but are intentionally altered to prevent models from effectively learning from them. While existing methods demonstrate empirical effectiveness, they typically rely on heuristic trials and lack formal guarantees. Besides, when unlearnable examples are mixed with clean data, as is often the case in practice, their unlearnability disappears. In this work, we propose a novel approach to constructing unlearnable examples by systematically maximising the Bayes error, a measurement of irreducible classification error. We develop an optimisation-based approach and provide an efficient solution using projected gradient ascent. Our method provably increases the Bayes error and remains effective when the unlearning examples are mixed with clean samples. Experimental results across multiple datasets and model architectures are consistent with our theoretical analysis and show that our approach can restrict data learnability, effectively in practice.

Imbalanced data are frequently encountered in real-world classification tasks. Previous works on imbalanced learning mostly focused on learning with a minority class of few samples. However, the notion of imbalance also applies to cases where the minority class contains abundant samples, which is usually the case for industrial applications like fraud detection in the area of financial risk management. In this paper, we take a population-level approach to imbalanced learning by proposing a new formulation called ultra-imbalanced classification (UIC). Under UIC, loss functions behave differently even if infinite amount of training samples are available. To understand the intrinsic difficulty of UIC problems, we borrow ideas from information theory and establish a framework to compare different loss functions through the lens of statistical information. A novel learning objective termed Tunable Boosting Loss is developed which is provably resistant against data imbalance under UIC, as well as being empirically efficient verified by extensive experimental studies on both public and industrial datasets.

The goal of face recognition (FR) can be viewed as a pair similarity optimization problem, maximizing a similarity set S^p over positive pairs, while minimizing similarity set S^n over negative pairs. Ideally, it is expected that FR models form a well-discriminative feature space (WDFS) that satisfies mathcal{S^p} > mathcal{S^n}. With regard to WDFS, the existing deep feature learning paradigms (i.e., metric and classification losses) can be expressed as a unified perspective on different pair generation (PG) strategies. Unfortunately, in the metric loss (ML), it is infeasible to generate negative pairs taking all classes into account in each iteration because of the limited mini-batch size. In contrast, in classification loss (CL), it is difficult to generate extremely hard negative pairs owing to the convergence of the class weight vectors to their center. This leads to a mismatch between the two similarity distributions of the sampled pairs and all negative pairs. Thus, this paper proposes a unified negative pair generation (UNPG) by combining two PG strategies (i.e., MLPG and CLPG) from a unified perspective to alleviate the mismatch. UNPG introduces useful information about negative pairs using MLPG to overcome the CLPG deficiency. Moreover, it includes filtering the similarities of noisy negative pairs to guarantee reliable convergence and improved performance. Exhaustive experiments show the superiority of UNPG by achieving state-of-the-art performance across recent loss functions on public benchmark datasets. Our code and pretrained models are publicly available.

We introduce Invariant Risk Minimization (IRM), a learning paradigm to estimate invariant correlations across multiple training distributions. To achieve this goal, IRM learns a data representation such that the optimal classifier, on top of that data representation, matches for all training distributions. Through theory and experiments, we show how the invariances learned by IRM relate to the causal structures governing the data and enable out-of-distribution generalization.

Recent convolutional neural networks (CNNs) have led to impressive performance but often suffer from poor calibration. They tend to be overconfident, with the model confidence not always reflecting the underlying true ambiguity and hardness. In this paper, we propose angular visual hardness (AVH), a score given by the normalized angular distance between the sample feature embedding and the target classifier to measure sample hardness. We validate this score with an in-depth and extensive scientific study, and observe that CNN models with the highest accuracy also have the best AVH scores. This agrees with an earlier finding that state-of-art models improve on the classification of harder examples. We observe that the training dynamics of AVH is vastly different compared to the training loss. Specifically, AVH quickly reaches a plateau for all samples even though the training loss keeps improving. This suggests the need for designing better loss functions that can target harder examples more effectively. We also find that AVH has a statistically significant correlation with human visual hardness. Finally, we demonstrate the benefit of AVH to a variety of applications such as self-training for domain adaptation and domain generalization.

We introduce a novel and general loss function, called Symmetric Contrastive (Sy-CON) loss, for effective continual self-supervised learning (CSSL). We first argue that the conventional loss form of continual learning which consists of single task-specific loss (for plasticity) and a regularizer (for stability) may not be ideal for contrastive loss based CSSL that focus on representation learning. Our reasoning is that, in contrastive learning based methods, the task-specific loss would suffer from decreasing diversity of negative samples and the regularizer may hinder learning new distinctive representations. To that end, we propose Sy-CON that consists of two losses (one for plasticity and the other for stability) with symmetric dependence on current and past models' negative sample embeddings. We argue our model can naturally find good trade-off between the plasticity and stability without any explicit hyperparameter tuning. We validate the effectiveness of our approach through extensive experiments, demonstrating that MoCo-based implementation of Sy-CON loss achieves superior performance compared to other state-of-the-art CSSL methods.

Outliers introduce significant training challenges in neural networks by propagating erroneous gradients, which can degrade model performance and generalization. We propose the Z-Error Loss, a statistically principled approach that minimizes outlier influence during training by masking the contribution of data points identified as out-of-distribution within each batch. This method leverages batch-level statistics to automatically detect and exclude anomalous samples, allowing the model to focus its learning on the true underlying data structure. Our approach is robust, adaptive to data quality, and provides valuable diagnostics for data curation and cleaning.

We study empirical scaling laws for language model performance on the cross-entropy loss. The loss scales as a power-law with model size, dataset size, and the amount of compute used for training, with some trends spanning more than seven orders of magnitude. Other architectural details such as network width or depth have minimal effects within a wide range. Simple equations govern the dependence of overfitting on model/dataset size and the dependence of training speed on model size. These relationships allow us to determine the optimal allocation of a fixed compute budget. Larger models are significantly more sample-efficient, such that optimally compute-efficient training involves training very large models on a relatively modest amount of data and stopping significantly before convergence.

The equivalence of realizable and agnostic learnability is a fundamental phenomenon in learning theory. With variants ranging from classical settings like PAC learning and regression to recent trends such as adversarially robust learning, it's surprising that we still lack a unified theory; traditional proofs of the equivalence tend to be disparate, and rely on strong model-specific assumptions like uniform convergence and sample compression. In this work, we give the first model-independent framework explaining the equivalence of realizable and agnostic learnability: a three-line blackbox reduction that simplifies, unifies, and extends our understanding across a wide variety of settings. This includes models with no known characterization of learnability such as learning with arbitrary distributional assumptions and more general loss functions, as well as a host of other popular settings such as robust learning, partial learning, fair learning, and the statistical query model. More generally, we argue that the equivalence of realizable and agnostic learning is actually a special case of a broader phenomenon we call property generalization: any desirable property of a learning algorithm (e.g. noise tolerance, privacy, stability) that can be satisfied over finite hypothesis classes extends (possibly in some variation) to any learnable hypothesis class.

In contrastive learning, two views of an original image, generated by different augmentations, are considered a positive pair, and their similarity is required to be high. Similarly, two views of distinct images form a negative pair, with encouraged low similarity. Typically, a single similarity measure, provided by a lone projection head, evaluates positive and negative sample pairs. However, due to diverse augmentation strategies and varying intra-sample similarity, views from the same image may not always be similar. Additionally, owing to inter-sample similarity, views from different images may be more akin than those from the same image. Consequently, enforcing high similarity for positive pairs and low similarity for negative pairs may be unattainable, and in some cases, such enforcement could detrimentally impact performance. To address this challenge, we propose using multiple projection heads, each producing a distinct set of features. Our pre-training loss function emerges from a solution to the maximum likelihood estimation over head-wise posterior distributions of positive samples given observations. This loss incorporates the similarity measure over positive and negative pairs, each re-weighted by an individual adaptive temperature, regulated to prevent ill solutions. Our approach, Adaptive Multi-Head Contrastive Learning (AMCL), can be applied to and experimentally enhances several popular contrastive learning methods such as SimCLR, MoCo, and Barlow Twins. The improvement remains consistent across various backbones and linear probing epochs, and becomes more significant when employing multiple augmentation methods.

Heterogeneous graph contrastive learning has received wide attention recently. Some existing methods use meta-paths, which are sequences of object types that capture semantic relationships between objects, to construct contrastive views. However, most of them ignore the rich meta-path context information that describes how two objects are connected by meta-paths. Further, they fail to distinguish negative samples, which could adversely affect the model performance. To address the problems, we propose MEOW, which considers both meta-path contexts and weighted negative samples. Specifically, MEOW constructs a coarse view and a fine-grained view for contrast. The former reflects which objects are connected by meta-paths, while the latter uses meta-path contexts and characterizes details on how the objects are connected. Then, we theoretically analyze the InfoNCE loss and recognize its limitations for computing gradients of negative samples. To better distinguish negative samples, we learn hard-valued weights for them based on node clustering and use prototypical contrastive learning to pull close embeddings of nodes in the same cluster. In addition, we propose a variant model AdaMEOW that adaptively learns soft-valued weights of negative samples to further improve node representation. Finally, we conduct extensive experiments to show the superiority of MEOW and AdaMEOW against other state-of-the-art methods.

As the field of representation learning grows, there has been a proliferation of different loss functions to solve different classes of problems. We introduce a single information-theoretic equation that generalizes a large collection of modern loss functions in machine learning. In particular, we introduce a framework that shows that several broad classes of machine learning methods are precisely minimizing an integrated KL divergence between two conditional distributions: the supervisory and learned representations. This viewpoint exposes a hidden information geometry underlying clustering, spectral methods, dimensionality reduction, contrastive learning, and supervised learning. This framework enables the development of new loss functions by combining successful techniques from across the literature. We not only present a wide array of proofs, connecting over 23 different approaches, but we also leverage these theoretical results to create state-of-the-art unsupervised image classifiers that achieve a +8% improvement over the prior state-of-the-art on unsupervised classification on ImageNet-1K. We also demonstrate that I-Con can be used to derive principled debiasing methods which improve contrastive representation learners.

Masked image modeling (MIM) has attracted much research attention due to its promising potential for learning scalable visual representations. In typical approaches, models usually focus on predicting specific contents of masked patches, and their performances are highly related to pre-defined mask strategies. Intuitively, this procedure can be considered as training a student (the model) on solving given problems (predict masked patches). However, we argue that the model should not only focus on solving given problems, but also stand in the shoes of a teacher to produce a more challenging problem by itself. To this end, we propose Hard Patches Mining (HPM), a brand-new framework for MIM pre-training. We observe that the reconstruction loss can naturally be the metric of the difficulty of the pre-training task. Therefore, we introduce an auxiliary loss predictor, predicting patch-wise losses first and deciding where to mask next. It adopts a relative relationship learning strategy to prevent overfitting to exact reconstruction loss values. Experiments under various settings demonstrate the effectiveness of HPM in constructing masked images. Furthermore, we empirically find that solely introducing the loss prediction objective leads to powerful representations, verifying the efficacy of the ability to be aware of where is hard to reconstruct.

Optimizing data mixtures for supervised fine-tuning (SFT) of large language models (LLMs) is critical for developing general-purpose models, yet this area remains underexplored. In this paper, we frame data mixing as an optimization problem and introduce a novel method designed to minimize validation loss. Our approach parametrizes the loss by modeling effective data transferred and leveraging scaling laws for fine-tuning. By experimenting with various small-scale data mixtures, we fit these parameters and derive the optimal weights. We provide both mathematical proofs and empirical results demonstrating that our algorithm achieves excellent overall and individual performance across all domains. Through controlled experiments, we show that models trained with our optimized weights perform on par with those using optimal weights determined via grid search, with per-domain loss only 0.66% higher than the best domain loss from grid search on average. Additionally, we show that reweighting popular SFT datasets using our method improves both validation loss and downstream performance. Finally, we discuss how our method can generalize to guide data selection for domain-specific models and provide insights into SFT.

Semantic image segmentation, the process of classifying each pixel in an image into a particular class, plays an important role in many visual understanding systems. As the predominant criterion for evaluating the performance of statistical models, loss functions are crucial for shaping the development of deep learning-based segmentation algorithms and improving their overall performance. To aid researchers in identifying the optimal loss function for their particular application, this survey provides a comprehensive and unified review of 25 loss functions utilized in image segmentation. We provide a novel taxonomy and thorough review of how these loss functions are customized and leveraged in image segmentation, with a systematic categorization emphasizing their significant features and applications. Furthermore, to evaluate the efficacy of these methods in real-world scenarios, we propose unbiased evaluations of some distinct and renowned loss functions on established medical and natural image datasets. We conclude this review by identifying current challenges and unveiling future research opportunities. Finally, we have compiled the reviewed studies that have open-source implementations on our GitHub page.

Single domain generalization aims to learn a model from a single training domain (source domain) and apply it to multiple unseen test domains (target domains). Existing methods focus on expanding the distribution of the training domain to cover the target domains, but without estimating the domain shift between the source and target domains. In this paper, we propose a new learning paradigm, namely simulate-analyze-reduce, which first simulates the domain shift by building an auxiliary domain as the target domain, then learns to analyze the causes of domain shift, and finally learns to reduce the domain shift for model adaptation. Under this paradigm, we propose a meta-causal learning method to learn meta-knowledge, that is, how to infer the causes of domain shift between the auxiliary and source domains during training. We use the meta-knowledge to analyze the shift between the target and source domains during testing. Specifically, we perform multiple transformations on source data to generate the auxiliary domain, perform counterfactual inference to learn to discover the causal factors of the shift between the auxiliary and source domains, and incorporate the inferred causality into factor-aware domain alignments. Extensive experiments on several benchmarks of image classification show the effectiveness of our method.

Recent unsupervised domain adaptation methods have utilized vicinal space between the source and target domains. However, the equilibrium collapse of labels, a problem where the source labels are dominant over the target labels in the predictions of vicinal instances, has never been addressed. In this paper, we propose an instance-wise minimax strategy that minimizes the entropy of high uncertainty instances in the vicinal space to tackle the stated problem. We divide the vicinal space into two subspaces through the solution of the minimax problem: contrastive space and consensus space. In the contrastive space, inter-domain discrepancy is mitigated by constraining instances to have contrastive views and labels, and the consensus space reduces the confusion between intra-domain categories. The effectiveness of our method is demonstrated on public benchmarks, including Office-31, Office-Home, and VisDA-C, achieving state-of-the-art performances. We further show that our method outperforms the current state-of-the-art methods on PACS, which indicates that our instance-wise approach works well for multi-source domain adaptation as well. Code is available at https://github.com/NaJaeMin92/CoVi.

When training or evaluating deep learning models, two essential parts are picking the proper loss function and deciding on performance metrics. In this paper, we provide a comprehensive overview of the most common loss functions and metrics used across many different types of deep learning tasks, from general tasks such as regression and classification to more specific tasks in Computer Vision and Natural Language Processing. We introduce the formula for each loss and metric, discuss their strengths and limitations, and describe how these methods can be applied to various problems within deep learning. This work can serve as a reference for researchers and practitioners in the field, helping them make informed decisions when selecting the most appropriate loss function and performance metrics for their deep learning projects.

Metric learning involves learning a discriminative representation such that embeddings of similar classes are encouraged to be close, while embeddings of dissimilar classes are pushed far apart. State-of-the-art methods focus mostly on sophisticated loss functions or mining strategies. On the one hand, metric learning losses consider two or more examples at a time. On the other hand, modern data augmentation methods for classification consider two or more examples at a time. The combination of the two ideas is under-studied. In this work, we aim to bridge this gap and improve representations using mixup, which is a powerful data augmentation approach interpolating two or more examples and corresponding target labels at a time. This task is challenging because unlike classification, the loss functions used in metric learning are not additive over examples, so the idea of interpolating target labels is not straightforward. To the best of our knowledge, we are the first to investigate mixing both examples and target labels for deep metric learning. We develop a generalized formulation that encompasses existing metric learning loss functions and modify it to accommodate for mixup, introducing Metric Mix, or Metrix. We also introduce a new metric - utilization, to demonstrate that by mixing examples during training, we are exploring areas of the embedding space beyond the training classes, thereby improving representations. To validate the effect of improved representations, we show that mixing inputs, intermediate representations or embeddings along with target labels significantly outperforms state-of-the-art metric learning methods on four benchmark deep metric learning datasets.

Supervised Fine-Tuning (SFT) serves as a crucial phase in aligning Large Language Models (LLMs) to specific task prerequisites. The selection of fine-tuning data profoundly influences the model's performance, whose principle is traditionally grounded in data quality and distribution. In this paper, we introduce a new dimension in SFT data selection: learnability. This new dimension is motivated by the intuition that SFT unlocks capabilities acquired by a LLM during the pretraining phase. Given that different pretrained models have disparate capabilities, the SFT data appropriate for one may not suit another. Thus, we introduce the term learnability to define the suitability of data for effective learning by the model. We present the Loss Based SFT Data Selection (LoBaSS) method, utilizing data learnability as the principal criterion for the selection SFT data. This method provides a nuanced approach, allowing the alignment of data selection with inherent model capabilities, ensuring optimal compatibility and learning efficiency. In experimental comparisons involving 7B and 13B models, our LoBaSS method is able to surpass full-data fine-tuning at merely 6% of the total training data. When employing 16.7% of the data, LoBaSS harmonizes the model's capabilities across conversational and mathematical domains, proving its efficacy and adaptability.

We propose a game-based formulation for learning dimensionality-reducing representations of feature vectors, when only a prior knowledge on future prediction tasks is available. In this game, the first player chooses a representation, and then the second player adversarially chooses a prediction task from a given class, representing the prior knowledge. The first player aims is to minimize, and the second player to maximize, the regret: The minimal prediction loss using the representation, compared to the same loss using the original features. For the canonical setting in which the representation, the response to predict and the predictors are all linear functions, and under the mean squared error loss function, we derive the theoretically optimal representation in pure strategies, which shows the effectiveness of the prior knowledge, and the optimal regret in mixed strategies, which shows the usefulness of randomizing the representation. For general representations and loss functions, we propose an efficient algorithm to optimize a randomized representation. The algorithm only requires the gradients of the loss function, and is based on incrementally adding a representation rule to a mixture of such rules.

Learning from label proportions (LLP) is a promising weakly supervised learning problem. In LLP, a set of instances (bag) has label proportions, but no instance-level labels are given. LLP aims to train an instance-level classifier by using the label proportions of the bag. In this paper, we propose a bag-level data augmentation method for LLP called MixBag, based on the key observation from our preliminary experiments; that the instance-level classification accuracy improves as the number of labeled bags increases even though the total number of instances is fixed. We also propose a confidence interval loss designed based on statistical theory to use the augmented bags effectively. To the best of our knowledge, this is the first attempt to propose bag-level data augmentation for LLP. The advantage of MixBag is that it can be applied to instance-level data augmentation techniques and any LLP method that uses the proportion loss. Experimental results demonstrate this advantage and the effectiveness of our method.

We study the problem of learning a single neuron with respect to the L_2^2-loss in the presence of adversarial label noise. We give an efficient algorithm that, for a broad family of activations including ReLUs, approximates the optimal L_2^2-error within a constant factor. Our algorithm applies under much milder distributional assumptions compared to prior work. The key ingredient enabling our results is a novel connection to local error bounds from optimization theory.

Contrastive representation learning has been outstandingly successful in practice. In this work, we identify two key properties related to the contrastive loss: (1) alignment (closeness) of features from positive pairs, and (2) uniformity of the induced distribution of the (normalized) features on the hypersphere. We prove that, asymptotically, the contrastive loss optimizes these properties, and analyze their positive effects on downstream tasks. Empirically, we introduce an optimizable metric to quantify each property. Extensive experiments on standard vision and language datasets confirm the strong agreement between both metrics and downstream task performance. Remarkably, directly optimizing for these two metrics leads to representations with comparable or better performance at downstream tasks than contrastive learning. Project Page: https://tongzhouwang.info/hypersphere Code: https://github.com/SsnL/align_uniform , https://github.com/SsnL/moco_align_uniform

Learning representations that capture the underlying data generating process is a key problem for data efficient and robust use of neural networks. One key property for robustness which the learned representation should capture and which recently received a lot of attention is described by the notion of invariance. In this work we provide a causal perspective and new algorithm for learning invariant representations. Empirically we show that this algorithm works well on a diverse set of tasks and in particular we observe state-of-the-art performance on domain generalization, where we are able to significantly boost the score of existing models.

Uncertainty quantification has received increasing attention in machine learning in the recent past. In particular, a distinction between aleatoric and epistemic uncertainty has been found useful in this regard. The latter refers to the learner's (lack of) knowledge and appears to be especially difficult to measure and quantify. In this paper, we analyse a recent proposal based on the idea of a second-order learner, which yields predictions in the form of distributions over probability distributions. While standard (first-order) learners can be trained to predict accurate probabilities, namely by minimising suitable loss functions on sample data, we show that loss minimisation does not work for second-order predictors: The loss functions proposed for inducing such predictors do not incentivise the learner to represent its epistemic uncertainty in a faithful way.

Weakly supervised whole slide image classification is usually formulated as a multiple instance learning (MIL) problem, where each slide is treated as a bag, and the patches cut out of it are treated as instances. Existing methods either train an instance classifier through pseudo-labeling or aggregate instance features into a bag feature through attention mechanisms and then train a bag classifier, where the attention scores can be used for instance-level classification. However, the pseudo instance labels constructed by the former usually contain a lot of noise, and the attention scores constructed by the latter are not accurate enough, both of which affect their performance. In this paper, we propose an instance-level MIL framework based on contrastive learning and prototype learning to effectively accomplish both instance classification and bag classification tasks. To this end, we propose an instance-level weakly supervised contrastive learning algorithm for the first time under the MIL setting to effectively learn instance feature representation. We also propose an accurate pseudo label generation method through prototype learning. We then develop a joint training strategy for weakly supervised contrastive learning, prototype learning, and instance classifier training. Extensive experiments and visualizations on four datasets demonstrate the powerful performance of our method. Codes will be available.

In Continual learning (CL) balancing effective adaptation while combating catastrophic forgetting is a central challenge. Many of the recent best-performing methods utilize various forms of prior task data, e.g. a replay buffer, to tackle the catastrophic forgetting problem. Having access to previous task data can be restrictive in many real-world scenarios, for example when task data is sensitive or proprietary. To overcome the necessity of using previous tasks' data, in this work, we start with strong representation learning methods that have been shown to be less prone to forgetting. We propose a holistic approach to jointly learn the representation and class prototypes while maintaining the relevance of old class prototypes and their embedded similarities. Specifically, samples are mapped to an embedding space where the representations are learned using a supervised contrastive loss. Class prototypes are evolved continually in the same latent space, enabling learning and prediction at any point. To continually adapt the prototypes without keeping any prior task data, we propose a novel distillation loss that constrains class prototypes to maintain relative similarities as compared to new task data. This method yields state-of-the-art performance in the task-incremental setting, outperforming methods relying on large amounts of data, and provides strong performance in the class-incremental setting without using any stored data points.

The Invariant Risk Minimization (IRM) principle was first proposed by Arjovsky et al. [2019] to address the domain generalization problem by leveraging data heterogeneity from differing experimental conditions. Specifically, IRM seeks to find a data representation under which an optimal classifier remains invariant across all domains. Despite the conceptual appeal of IRM, the effectiveness of the originally proposed invariance penalty has recently been brought into question. In particular, there exists counterexamples for which that invariance penalty can be arbitrarily small for non-invariant data representations. We propose an alternative invariance penalty by revisiting the Gramian matrix of the data representation. We discuss the role of its eigenvalues in the relationship between the risk and the invariance penalty, and demonstrate that it is ill-conditioned for said counterexamples. The proposed approach is guaranteed to recover an invariant representation for linear settings under mild non-degeneracy conditions. Its effectiveness is substantiated by experiments on DomainBed and InvarianceUnitTest, two extensive test beds for domain generalization.

Self-supervised learning (SSL) learns high-quality representations from large pools of unlabeled training data. As datasets grow larger, it becomes crucial to identify the examples that contribute the most to learning such representations. This enables efficient SSL by reducing the volume of data required. Nevertheless, quantifying the value of examples for SSL has remained an open question. In this work, we address this problem for the first time, by proving that examples that contribute the most to contrastive SSL are those that have the most similar augmentations to other examples, in expectation. We provide rigorous guarantees for the generalization performance of contrastive learning on such subsets. Through extensive experiments, we show that we can safely exclude 20% of examples from CIFAR100 and 40% from STL10 and TinyImageNet, without affecting downstream task performance. In general, subsets selected by our method outperform random subsets by over 3% across these datasets. Interestingly, we also discover the subsets that contribute the most to contrastive learning are those that contribute the least to supervised learning.

This work proposes a procedure for designing algorithms for specific adaptive data collection tasks like active learning and pure-exploration multi-armed bandits. Unlike the design of traditional adaptive algorithms that rely on concentration of measure and careful analysis to justify the correctness and sample complexity of the procedure, our adaptive algorithm is learned via adversarial training over equivalence classes of problems derived from information theoretic lower bounds. In particular, a single adaptive learning algorithm is learned that competes with the best adaptive algorithm learned for each equivalence class. Our procedure takes as input just the available queries, set of hypotheses, loss function, and total query budget. This is in contrast to existing meta-learning work that learns an adaptive algorithm relative to an explicit, user-defined subset or prior distribution over problems which can be challenging to define and be mismatched to the instance encountered at test time. This work is particularly focused on the regime when the total query budget is very small, such as a few dozen, which is much smaller than those budgets typically considered by theoretically derived algorithms. We perform synthetic experiments to justify the stability and effectiveness of the training procedure, and then evaluate the method on tasks derived from real data including a noisy 20 Questions game and a joke recommendation task.

Recent generative models face significant risks of producing harmful content, which has underscored the importance of machine unlearning (MU) as a critical technique for eliminating the influence of undesired data. However, existing MU methods typically assign the same weight to all data to be forgotten, which makes it difficult to effectively forget certain data that is harder to unlearn than others. In this paper, we empirically demonstrate that the loss of data itself can implicitly reflect its varying difficulty. Building on this insight, we introduce Loss-based Reweighting Unlearning (LoReUn), a simple yet effective plug-and-play strategy that dynamically reweights data during the unlearning process with minimal additional computational overhead. Our approach significantly reduces the gap between existing MU methods and exact unlearning in both image classification and generation tasks, effectively enhancing the prevention of harmful content generation in text-to-image diffusion models.

We develop a rigorous mathematical analysis of zero-shot learning with attributes. In this setting, the goal is to label novel classes with no training data, only detectors for attributes and a description of how those attributes are correlated with the target classes, called the class-attribute matrix. We develop the first non-trivial lower bound on the worst-case error of the best map from attributes to classes for this setting, even with perfect attribute detectors. The lower bound characterizes the theoretical intrinsic difficulty of the zero-shot problem based on the available information -- the class-attribute matrix -- and the bound is practically computable from it. Our lower bound is tight, as we show that we can always find a randomized map from attributes to classes whose expected error is upper bounded by the value of the lower bound. We show that our analysis can be predictive of how standard zero-shot methods behave in practice, including which classes will likely be confused with others.

A family of loss functions built on pair-based computation have been proposed in the literature which provide a myriad of solutions for deep metric learning. In this paper, we provide a general weighting framework for understanding recent pair-based loss functions. Our contributions are three-fold: (1) we establish a General Pair Weighting (GPW) framework, which casts the sampling problem of deep metric learning into a unified view of pair weighting through gradient analysis, providing a powerful tool for understanding recent pair-based loss functions; (2) we show that with GPW, various existing pair-based methods can be compared and discussed comprehensively, with clear differences and key limitations identified; (3) we propose a new loss called multi-similarity loss (MS loss) under the GPW, which is implemented in two iterative steps (i.e., mining and weighting). This allows it to fully consider three similarities for pair weighting, providing a more principled approach for collecting and weighting informative pairs. Finally, the proposed MS loss obtains new state-of-the-art performance on four image retrieval benchmarks, where it outperforms the most recent approaches, such as ABEKim_2018_ECCV and HTL by a large margin: 60.6% to 65.7% on CUB200, and 80.9% to 88.0% on In-Shop Clothes Retrieval dataset at Recall@1. Code is available at https://github.com/MalongTech/research-ms-loss.

Large language models encode impressively broad world knowledge in their parameters. However, the knowledge in static language models falls out of date, limiting the model's effective "shelf life." While online fine-tuning can reduce this degradation, we find that naively fine-tuning on a stream of documents leads to a low level of information uptake. We hypothesize that online fine-tuning does not sufficiently attend to important information. That is, the gradient signal from important tokens representing factual information is drowned out by the gradient from inherently noisy tokens, suggesting that a dynamic, context-aware learning rate may be beneficial. We therefore propose learning which tokens to upweight. We meta-train a small, autoregressive model to reweight the language modeling loss for each token during online fine-tuning, with the objective of maximizing the out-of-date base question-answering model's ability to answer questions about a document after a single weighted gradient step. We call this approach Context-aware Meta-learned Loss Scaling (CaMeLS). Across three different distributions of documents, our experiments find that CaMeLS provides substantially improved information uptake on streams of thousands of documents compared with standard fine-tuning and baseline heuristics for reweighting token losses.

The discrimination of instance embeddings plays a vital role in associating instances across time for online video instance segmentation (VIS). Instance embedding learning is directly supervised by the contrastive loss computed upon the contrastive items (CIs), which are sets of anchor/positive/negative embeddings. Recent online VIS methods leverage CIs sourced from one reference frame only, which we argue is insufficient for learning highly discriminative embeddings. Intuitively, a possible strategy to enhance CIs is replicating the inference phase during training. To this end, we propose a simple yet effective training strategy, called Consistent Training for Online VIS (CTVIS), which devotes to aligning the training and inference pipelines in terms of building CIs. Specifically, CTVIS constructs CIs by referring inference the momentum-averaged embedding and the memory bank storage mechanisms, and adding noise to the relevant embeddings. Such an extension allows a reliable comparison between embeddings of current instances and the stable representations of historical instances, thereby conferring an advantage in modeling VIS challenges such as occlusion, re-identification, and deformation. Empirically, CTVIS outstrips the SOTA VIS models by up to +5.0 points on three VIS benchmarks, including YTVIS19 (55.1% AP), YTVIS21 (50.1% AP) and OVIS (35.5% AP). Furthermore, we find that pseudo-videos transformed from images can train robust models surpassing fully-supervised ones.

We propose a simple pairwise sigmoid loss for image-text pre-training. Unlike standard contrastive learning with softmax normalization, the sigmoid loss operates solely on image-text pairs and does not require a global view of the pairwise similarities for normalization. The sigmoid loss simultaneously allows further scaling up the batch size, while also performing better at smaller batch sizes. With only four TPUv4 chips, we can train a Base CLIP model at 4k batch size and a Large LiT model at 20k batch size, the latter achieves 84.5% ImageNet zero-shot accuracy in two days. This disentanglement of the batch size from the loss further allows us to study the impact of examples vs pairs and negative to positive ratio. Finally, we push the batch size to the extreme, up to one million, and find that the benefits of growing batch size quickly diminish, with a more reasonable batch size of 32k being sufficient. We hope our research motivates further explorations in improving the quality and efficiency of language-image pre-training.

Cross-entropy loss and focal loss are the most common choices when training deep neural networks for classification problems. Generally speaking, however, a good loss function can take on much more flexible forms, and should be tailored for different tasks and datasets. Motivated by how functions can be approximated via Taylor expansion, we propose a simple framework, named PolyLoss, to view and design loss functions as a linear combination of polynomial functions. Our PolyLoss allows the importance of different polynomial bases to be easily adjusted depending on the targeting tasks and datasets, while naturally subsuming the aforementioned cross-entropy loss and focal loss as special cases. Extensive experimental results show that the optimal choice within the PolyLoss is indeed dependent on the task and dataset. Simply by introducing one extra hyperparameter and adding one line of code, our Poly-1 formulation outperforms the cross-entropy loss and focal loss on 2D image classification, instance segmentation, object detection, and 3D object detection tasks, sometimes by a large margin.

Failure of machine learning models to generalize to new data is a core problem limiting the reliability of AI systems, partly due to the lack of simple and robust methods for comparing new data to the original training dataset. We propose a standardized approach for assessing data similarity in a model-agnostic manner by constructing a supervised autoencoder for generalizability estimation (SAGE). We compare points in a low-dimensional embedded latent space, defining empirical probability measures for k-Nearest Neighbors (kNN) distance, reconstruction of inputs and task-based performance. As proof of concept for classification tasks, we use MNIST and CIFAR-10 to demonstrate how an ensemble output probability score can separate deformed images from a mixture of typical test examples, and how this SAGE score is robust to transformations of increasing severity. As further proof of concept, we extend this approach to a regression task using non-imaging data (UCI Abalone). In all cases, we show that out-of-the-box model performance increases after SAGE score filtering, even when applied to data from the model's own training and test datasets. Our out-of-distribution scoring method can be introduced during several steps of model construction and assessment, leading to future improvements in responsible deep learning implementation.

Many NLP tasks such as tagging and machine reading comprehension are faced with the severe data imbalance issue: negative examples significantly outnumber positive examples, and the huge number of background examples (or easy-negative examples) overwhelms the training. The most commonly used cross entropy (CE) criteria is actually an accuracy-oriented objective, and thus creates a discrepancy between training and test: at training time, each training instance contributes equally to the objective function, while at test time F1 score concerns more about positive examples. In this paper, we propose to use dice loss in replacement of the standard cross-entropy objective for data-imbalanced NLP tasks. Dice loss is based on the Sorensen-Dice coefficient or Tversky index, which attaches similar importance to false positives and false negatives, and is more immune to the data-imbalance issue. To further alleviate the dominating influence from easy-negative examples in training, we propose to associate training examples with dynamically adjusted weights to deemphasize easy-negative examples.Theoretical analysis shows that this strategy narrows down the gap between the F1 score in evaluation and the dice loss in training. With the proposed training objective, we observe significant performance boost on a wide range of data imbalanced NLP tasks. Notably, we are able to achieve SOTA results on CTB5, CTB6 and UD1.4 for the part of speech tagging task; SOTA results on CoNLL03, OntoNotes5.0, MSRA and OntoNotes4.0 for the named entity recognition task; along with competitive results on the tasks of machine reading comprehension and paraphrase identification.

Contrastive learning -- a modern approach to extract useful representations from unlabeled data by training models to distinguish similar samples from dissimilar ones -- has driven significant progress in foundation models. In this work, we develop a new theoretical framework for analyzing data augmentation-based contrastive learning, with a focus on SimCLR as a representative example. Our approach is based on the concept of approximate sufficient statistics, which we extend beyond its original definition in oko2025statistical for contrastive language-image pretraining (CLIP) using KL-divergence. We generalize it to equivalent forms and general f-divergences, and show that minimizing SimCLR and other contrastive losses yields encoders that are approximately sufficient. Furthermore, we demonstrate that these near-sufficient encoders can be effectively adapted to downstream regression and classification tasks, with performance depending on their sufficiency and the error induced by data augmentation in contrastive learning. Concrete examples in linear regression and topic classification are provided to illustrate the broad applicability of our results.

Few-shot learning aims to transfer the knowledge acquired from training on a diverse set of tasks to unseen tasks from the same task distribution with a limited amount of labeled data. The underlying requirement for effective few-shot generalization is to learn a good representation of the task manifold. This becomes more difficult when only a limited number of tasks are available for training. In such a few-task few-shot setting, it is beneficial to explicitly preserve the local neighborhoods from the task manifold and exploit this to generate artificial tasks for training. To this end, we introduce the notion of interval bounds from the provably robust training literature to few-shot learning. The interval bounds are used to characterize neighborhoods around the training tasks. These neighborhoods can then be preserved by minimizing the distance between a task and its respective bounds. We then use a novel strategy to artificially form new tasks for training by interpolating between the available tasks and their respective interval bounds. We apply our framework to both model-agnostic meta-learning as well as prototype-based metric-learning paradigms. The efficacy of our proposed approach is evident from the improved performance on several datasets from diverse domains compared to current methods.

Using the weights of trained Neural Network (NN) models as data modality has recently gained traction as a research field - dubbed Weight Space Learning (WSL). Multiple recent works propose WSL methods to analyze models, evaluate methods, or synthesize weights. Weight space learning methods require populations of trained models as datasets for development and evaluation. However, existing collections of models - called `model zoos' - are unstructured or follow a rudimentary definition of diversity. In parallel, work rooted in statistical physics has identified phases and phase transitions in NN models. Models are homogeneous within the same phase but qualitatively differ from one phase to another. We combine the idea of `model zoos' with phase information to create a controlled notion of diversity in populations. We introduce 12 large-scale zoos that systematically cover known phases and vary over model architecture, size, and datasets. These datasets cover different modalities, such as computer vision, natural language processing, and scientific ML. For every model, we compute loss landscape metrics and validate full coverage of the phases. With this dataset, we provide the community with a resource with a wide range of potential applications for WSL and beyond. Evidence suggests the loss landscape phase plays a role in applications such as model training, analysis, or sparsification. We demonstrate this in an exploratory study of the downstream methods like transfer learning or model weights averaging.

In this paper, we aim to optimize a contrastive loss with individualized temperatures in a principled and systematic manner for self-supervised learning. The common practice of using a global temperature parameter tau ignores the fact that ``not all semantics are created equal", meaning that different anchor data may have different numbers of samples with similar semantics, especially when data exhibits long-tails. First, we propose a new robust contrastive loss inspired by distributionally robust optimization (DRO), providing us an intuition about the effect of tau and a mechanism for automatic temperature individualization. Then, we propose an efficient stochastic algorithm for optimizing the robust contrastive loss with a provable convergence guarantee without using large mini-batch sizes. Theoretical and experimental results show that our algorithm automatically learns a suitable tau for each sample. Specifically, samples with frequent semantics use large temperatures to keep local semantic structures, while samples with rare semantics use small temperatures to induce more separable features. Our method not only outperforms prior strong baselines (e.g., SimCLR, CLIP) on unimodal and bimodal datasets with larger improvements on imbalanced data but also is less sensitive to hyper-parameters. To our best knowledge, this is the first methodical approach to optimizing a contrastive loss with individualized temperatures.

Machine learning models are routinely used to support decisions that affect individuals -- be it to screen a patient for a serious illness or to gauge their response to treatment. In these tasks, we are limited to learning models from datasets with noisy labels. In this paper, we study the instance-level impact of learning under label noise. We introduce a notion of regret for this regime, which measures the number of unforeseen mistakes due to noisy labels. We show that standard approaches to learning under label noise can return models that perform well at a population-level while subjecting individuals to a lottery of mistakes. We present a versatile approach to estimate the likelihood of mistakes at the individual-level from a noisy dataset by training models over plausible realizations of datasets without label noise. This is supported by a comprehensive empirical study of label noise in clinical prediction tasks. Our results reveal how failure to anticipate mistakes can compromise model reliability and adoption -- we demonstrate how we can address these challenges by anticipating and avoiding regretful decisions.

In deep metric learning, the Triplet Loss has emerged as a popular method to learn many computer vision and natural language processing tasks such as facial recognition, object detection, and visual-semantic embeddings. One issue that plagues the Triplet Loss is network collapse, an undesirable phenomenon where the network projects the embeddings of all data onto a single point. Researchers predominately solve this problem by using triplet mining strategies. While hard negative mining is the most effective of these strategies, existing formulations lack strong theoretical justification for their empirical success. In this paper, we utilize the mathematical theory of isometric approximation to show an equivalence between the Triplet Loss sampled by hard negative mining and an optimization problem that minimizes a Hausdorff-like distance between the neural network and its ideal counterpart function. This provides the theoretical justifications for hard negative mining's empirical efficacy. In addition, our novel application of the isometric approximation theorem provides the groundwork for future forms of hard negative mining that avoid network collapse. Our theory can also be extended to analyze other Euclidean space-based metric learning methods like Ladder Loss or Contrastive Learning.

In this paper, we introduce a novel predict-and-optimize method for profit-driven churn prevention. We frame the task of targeting customers for a retention campaign as a regret minimization problem. The main objective is to leverage individual customer lifetime values (CLVs) to ensure that only the most valuable customers are targeted. In contrast, many profit-driven strategies focus on churn probabilities while considering average CLVs. This often results in significant information loss due to data aggregation. Our proposed model aligns with the guidelines of Predict-and-Optimize (PnO) frameworks and can be efficiently solved using stochastic gradient descent methods. Results from 12 churn prediction datasets underscore the effectiveness of our approach, which achieves the best average performance compared to other well-established strategies in terms of average profit.

The goal of machine learning is generalization. While the No Free Lunch Theorem states that we cannot obtain theoretical guarantees for generalization without further assumptions, in practice we observe that simple models which explain the training data generalize best: a principle called Occam's razor. Despite the need for simple models, most current approaches in machine learning only minimize the training error, and at best indirectly promote simplicity through regularization or architecture design. Here, we draw a connection between Occam's razor and in-context learning: an emergent ability of certain sequence models like Transformers to learn at inference time from past observations in a sequence. In particular, we show that the next-token prediction loss used to train in-context learners is directly equivalent to a data compression technique called prequential coding, and that minimizing this loss amounts to jointly minimizing both the training error and the complexity of the model that was implicitly learned from context. Our theory and the empirical experiments we use to support it not only provide a normative account of in-context learning, but also elucidate the shortcomings of current in-context learning methods, suggesting ways in which they can be improved. We make our code available at https://github.com/3rdCore/PrequentialCode.

It is well known that accurate probabilistic predictors can be trained through empirical risk minimisation with proper scoring rules as loss functions. While such learners capture so-called aleatoric uncertainty of predictions, various machine learning methods have recently been developed with the goal to let the learner also represent its epistemic uncertainty, i.e., the uncertainty caused by a lack of knowledge and data. An emerging branch of the literature proposes the use of a second-order learner that provides predictions in terms of distributions on probability distributions. However, recent work has revealed serious theoretical shortcomings for second-order predictors based on loss minimisation. In this paper, we generalise these findings and prove a more fundamental result: There seems to be no loss function that provides an incentive for a second-order learner to faithfully represent its epistemic uncertainty in the same manner as proper scoring rules do for standard (first-order) learners. As a main mathematical tool to prove this result, we introduce the generalised notion of second-order scoring rules.

Recent works have shown a reduction from contextual bandits to online regression under a realizability assumption [Foster and Rakhlin, 2020, Foster and Krishnamurthy, 2021]. In this work, we investigate the use of neural networks for such online regression and associated Neural Contextual Bandits (NeuCBs). Using existing results for wide networks, one can readily show a {O}(T) regret for online regression with square loss, which via the reduction implies a {O}(K T^{3/4}) regret for NeuCBs. Departing from this standard approach, we first show a O(log T) regret for online regression with almost convex losses that satisfy QG (Quadratic Growth) condition, a generalization of the PL (Polyak-\L ojasiewicz) condition, and that have a unique minima. Although not directly applicable to wide networks since they do not have unique minima, we show that adding a suitable small random perturbation to the network predictions surprisingly makes the loss satisfy QG with unique minima. Based on such a perturbed prediction, we show a {O}(log T) regret for online regression with both squared loss and KL loss, and subsequently convert these respectively to mathcal{O}(KT) and mathcal{O}(KL^* + K) regret for NeuCB, where L^* is the loss of the best policy. Separately, we also show that existing regret bounds for NeuCBs are Omega(T) or assume i.i.d. contexts, unlike this work. Finally, our experimental results on various datasets demonstrate that our algorithms, especially the one based on KL loss, persistently outperform existing algorithms.

Cross-entropy is a widely used loss function in applications. It coincides with the logistic loss applied to the outputs of a neural network, when the softmax is used. But, what guarantees can we rely on when using cross-entropy as a surrogate loss? We present a theoretical analysis of a broad family of loss functions, comp-sum losses, that includes cross-entropy (or logistic loss), generalized cross-entropy, the mean absolute error and other cross-entropy-like loss functions. We give the first H-consistency bounds for these loss functions. These are non-asymptotic guarantees that upper bound the zero-one loss estimation error in terms of the estimation error of a surrogate loss, for the specific hypothesis set H used. We further show that our bounds are tight. These bounds depend on quantities called minimizability gaps. To make them more explicit, we give a specific analysis of these gaps for comp-sum losses. We also introduce a new family of loss functions, smooth adversarial comp-sum losses, that are derived from their comp-sum counterparts by adding in a related smooth term. We show that these loss functions are beneficial in the adversarial setting by proving that they admit H-consistency bounds. This leads to new adversarial robustness algorithms that consist of minimizing a regularized smooth adversarial comp-sum loss. While our main purpose is a theoretical analysis, we also present an extensive empirical analysis comparing comp-sum losses. We further report the results of a series of experiments demonstrating that our adversarial robustness algorithms outperform the current state-of-the-art, while also achieving a superior non-adversarial accuracy.

In a typical multi-label setting, a picture contains on average few positive labels, and many negative ones. This positive-negative imbalance dominates the optimization process, and can lead to under-emphasizing gradients from positive labels during training, resulting in poor accuracy. In this paper, we introduce a novel asymmetric loss ("ASL"), which operates differently on positive and negative samples. The loss enables to dynamically down-weights and hard-thresholds easy negative samples, while also discarding possibly mislabeled samples. We demonstrate how ASL can balance the probabilities of different samples, and how this balancing is translated to better mAP scores. With ASL, we reach state-of-the-art results on multiple popular multi-label datasets: MS-COCO, Pascal-VOC, NUS-WIDE and Open Images. We also demonstrate ASL applicability for other tasks, such as single-label classification and object detection. ASL is effective, easy to implement, and does not increase the training time or complexity. Implementation is available at: https://github.com/Alibaba-MIIL/ASL.

We study the problem of classification with a reject option for a fixed predictor, applicable in natural language processing. We introduce a new problem formulation for this scenario, and an algorithm minimizing a new surrogate loss function. We provide a complete theoretical analysis of the surrogate loss function with a strong H-consistency guarantee. For evaluation, we choose the decontextualization task, and provide a manually-labelled dataset of 2mathord,000 examples. Our algorithm significantly outperforms the baselines considered, with a sim!!25% improvement in coverage when halving the error rate, which is only sim!! 3 % away from the theoretical limit.

The performance of face recognition system degrades when the variability of the acquired faces increases. Prior work alleviates this issue by either monitoring the face quality in pre-processing or predicting the data uncertainty along with the face feature. This paper proposes MagFace, a category of losses that learn a universal feature embedding whose magnitude can measure the quality of the given face. Under the new loss, it can be proven that the magnitude of the feature embedding monotonically increases if the subject is more likely to be recognized. In addition, MagFace introduces an adaptive mechanism to learn a wellstructured within-class feature distributions by pulling easy samples to class centers while pushing hard samples away. This prevents models from overfitting on noisy low-quality samples and improves face recognition in the wild. Extensive experiments conducted on face recognition, quality assessments as well as clustering demonstrate its superiority over state-of-the-arts. The code is available at https://github.com/IrvingMeng/MagFace.

In this work, we present a variety of novel information-theoretic generalization bounds for learning algorithms, from the supersample setting of Steinke & Zakynthinou (2020)-the setting of the "conditional mutual information" framework. Our development exploits projecting the loss pair (obtained from a training instance and a testing instance) down to a single number and correlating loss values with a Rademacher sequence (and its shifted variants). The presented bounds include square-root bounds, fast-rate bounds, including those based on variance and sharpness, and bounds for interpolating algorithms etc. We show theoretically or empirically that these bounds are tighter than all information-theoretic bounds known to date on the same supersample setting.

Instance selection (IS) is important in machine learning for reducing dataset size while keeping key characteristics. Current IS methods often struggle with capturing complex relationships in high-dimensional spaces and scale with large datasets. This paper introduces a graph attention-based instance selection (GAIS) method that uses attention mechanisms to identify informative instances through their structural relationships in graph representations. We present two approaches for scalable graph construction: a distance-based mini-batch sampling technique that reduces computation through strategic batch processing, and a hierarchical hashing approach that allows for efficient similarity computation through random projections. The mini-batch approach keeps class distributions through stratified sampling, while the hierarchical hashing method captures relationships at multiple granularities through single-level, multi-level, and multi-view variants. Experiments across 39 datasets show that GAIS achieves reduction rates above 96\% while maintaining or improving model performance relative to state-of-the-art IS methods. The findings shows that the distance-based mini-batch approach offers an optimal balance of efficiency and effectiveness for large-scale datasets, while multi-view variants provide superior performance for complex, high-dimensional data, demonstrating that attention-based importance scoring can effectively identify instances crucial for maintaining decision boundaries without requiring exhaustive pairwise comparisons.

This paper proposes a new metric to measure the calibration error of probabilistic binary classifiers, called test-based calibration error (TCE). TCE incorporates a novel loss function based on a statistical test to examine the extent to which model predictions differ from probabilities estimated from data. It offers (i) a clear interpretation, (ii) a consistent scale that is unaffected by class imbalance, and (iii) an enhanced visual representation with repect to the standard reliability diagram. In addition, we introduce an optimality criterion for the binning procedure of calibration error metrics based on a minimal estimation error of the empirical probabilities. We provide a novel computational algorithm for optimal bins under bin-size constraints. We demonstrate properties of TCE through a range of experiments, including multiple real-world imbalanced datasets and ImageNet 1000.

Supervised Fine-Tuning (SFT) on domain-specific datasets is a common approach to adapt Large Language Models (LLMs) to specialized tasks but is often believed to degrade their general capabilities. In this work, we revisit this trade-off and present both empirical and theoretical insights. First, we show that SFT does not always hurt: using a smaller learning rate can substantially mitigate general performance degradation while preserving comparable target-domain performance. We then provide a theoretical analysis that explains these phenomena and further motivates a new method, Token-Adaptive Loss Reweighting (TALR). Building on this, and recognizing that smaller learning rates alone do not fully eliminate general-performance degradation in all cases, we evaluate a range of strategies for reducing general capability loss, including L2 regularization, LoRA, model averaging, FLOW, and our proposed TALR. Experimental results demonstrate that while no method completely eliminates the trade-off, TALR consistently outperforms these baselines in balancing domain-specific gains and general capabilities. Finally, we distill our findings into practical guidelines for adapting LLMs to new domains: (i) using a small learning rate to achieve a favorable trade-off, and (ii) when a stronger balance is further desired, adopt TALR as an effective strategy.

Programming-by-Examples (PBE) aims to generate an algorithm from input-output examples. Such systems are practically and theoretically important: from an end-user perspective, they are deployed to millions of people, and from an AI perspective, PBE corresponds to a very general form of few-shot inductive inference. Given the success of Large Language Models (LLMs) in code-generation tasks, we investigate here the extent to which LLMs can be said to have `solved' PBE. We experiment on classic domains such as lists and strings, and an uncommon graphics programming domain not well represented in typical pretraining data. We find that pretrained models are not effective at PBE, but that they can be fine-tuned for much higher performance, provided the test problems are in-distribution. We analyze empirically what causes these models to succeed and fail, and take steps toward understanding how to achieve better out-of-distribution generalization. Collectively these results suggest that LLMs make strong progress toward solving the typical suite of PBE tasks, potentially increasing the flexibility and applicability of PBE systems, while also identifying ways in which LLMs still fall short.

The measure of a machine learning algorithm is the difficulty of the tasks it can perform, and sufficiently difficult tasks are critical drivers of strong machine learning models. However, quantifying the generalization difficulty of machine learning benchmarks has remained challenging. We propose what is to our knowledge the first model-agnostic measure of the inherent generalization difficulty of tasks. Our inductive bias complexity measure quantifies the total information required to generalize well on a task minus the information provided by the data. It does so by measuring the fractional volume occupied by hypotheses that generalize on a task given that they fit the training data. It scales exponentially with the intrinsic dimensionality of the space over which the model must generalize but only polynomially in resolution per dimension, showing that tasks which require generalizing over many dimensions are drastically more difficult than tasks involving more detail in fewer dimensions. Our measure can be applied to compute and compare supervised learning, reinforcement learning and meta-learning generalization difficulties against each other. We show that applied empirically, it formally quantifies intuitively expected trends, e.g. that in terms of required inductive bias, MNIST < CIFAR10 < Imagenet and fully observable Markov decision processes (MDPs) < partially observable MDPs. Further, we show that classification of complex images < few-shot meta-learning with simple images. Our measure provides a quantitative metric to guide the construction of more complex tasks requiring greater inductive bias, and thereby encourages the development of more sophisticated architectures and learning algorithms with more powerful generalization capabilities.

Contrastive loss is a powerful approach for representation learning, where larger batch sizes enhance performance by providing more negative samples to better distinguish between similar and dissimilar data. However, scaling batch sizes is constrained by the quadratic growth in GPU memory consumption, primarily due to the full instantiation of the similarity matrix. To address this, we propose a tile-based computation strategy that partitions the contrastive loss calculation into arbitrary small blocks, avoiding full materialization of the similarity matrix. Furthermore, we introduce a multi-level tiling strategy to leverage the hierarchical structure of distributed systems, employing ring-based communication at the GPU level to optimize synchronization and fused kernels at the CUDA core level to reduce I/O overhead. Experimental results show that the proposed method scales batch sizes to unprecedented levels. For instance, it enables contrastive training of a CLIP-ViT-L/14 model with a batch size of 4M or 12M using 8 or 32 A800 80GB without sacrificing any accuracy. Compared to SOTA memory-efficient solutions, it achieves a two-order-of-magnitude reduction in memory while maintaining comparable speed. The code will be made publicly available.

Contrastive learning has recently achieved remarkable success in many domains including graphs. However contrastive loss, especially for graphs, requires a large number of negative samples which is unscalable and computationally prohibitive with a quadratic time complexity. Sub-sampling is not optimal and incorrect negative sampling leads to sampling bias. In this work, we propose a meta-node based approximation technique that can (a) proxy all negative combinations (b) in quadratic cluster size time complexity, (c) at graph level, not node level, and (d) exploit graph sparsity. By replacing node-pairs with additive cluster-pairs, we compute the negatives in cluster-time at graph level. The resulting Proxy approximated meta-node Contrastive (PamC) loss, based on simple optimized GPU operations, captures the full set of negatives, yet is efficient with a linear time complexity. By avoiding sampling, we effectively eliminate sample bias. We meet the criterion for larger number of samples, thus achieving block-contrastiveness, which is proven to outperform pair-wise losses. We use learnt soft cluster assignments for the meta-node constriction, and avoid possible heterophily and noise added during edge creation. Theoretically, we show that real world graphs easily satisfy conditions necessary for our approximation. Empirically, we show promising accuracy gains over state-of-the-art graph clustering on 6 benchmarks. Importantly, we gain substantially in efficiency; up to 3x in training time, 1.8x in inference time and over 5x in GPU memory reduction.

We investigate imbalanced regression with tabular data that have an imbalance ratio larger than 1,000 ("highly imbalanced"). Accurately estimating the target values of rare instances is important in applications such as forecasting the intensity of rare harmful Solar Energetic Particle (SEP) events. For regression, the MSE loss does not consider the correlation between predicted and actual values. Typical inverse importance functions allow only convex functions. Uniform sampling might yield mini-batches that do not have rare instances. We propose CISIR that incorporates correlation, Monotonically Decreasing Involution (MDI) importance, and stratified sampling. Based on five datasets, our experimental results indicate that CISIR can achieve lower error and higher correlation than some recent methods. Also, adding our correlation component to other recent methods can improve their performance. Lastly, MDI importance can outperform other importance functions. Our code can be found in https://github.com/Machine-Earning/CISIR.

This paper considers the learning of logical (Boolean) functions with focus on the generalization on the unseen (GOTU) setting, a strong case of out-of-distribution generalization. This is motivated by the fact that the rich combinatorial nature of data in certain reasoning tasks (e.g., arithmetic/logic) makes representative data sampling challenging, and learning successfully under GOTU gives a first vignette of an 'extrapolating' or 'reasoning' learner. We then study how different network architectures trained by (S)GD perform under GOTU and provide both theoretical and experimental evidence that for a class of network models including instances of Transformers, random features models, and diagonal linear networks, a min-degree-interpolator (MDI) is learned on the unseen. We also provide evidence that other instances with larger learning rates or mean-field networks reach leaky MDIs. These findings lead to two implications: (1) we provide an explanation to the length generalization problem (e.g., Anil et al. 2022); (2) we introduce a curriculum learning algorithm called Degree-Curriculum that learns monomials more efficiently by incrementing supports.

Diffusion models have emerged as a pivotal advancement in generative models, setting new standards to the quality of the generated instances. In the current paper we aim to underscore a discrepancy between conventional training methods and the desired conditional sampling behavior of these models. While the prevalent classifier-free guidance technique works well, it's not without flaws. At higher values for the guidance scale parameter w, we often get out of distribution samples and mode collapse, whereas at lower values for w we may not get the desired specificity. To address these challenges, we introduce an updated loss function that better aligns training objectives with sampling behaviors. Experimental validation with FID scores on CIFAR-10 elucidates our method's ability to produce higher quality samples with fewer sampling timesteps, and be more robust to the choice of guidance scale w. We also experiment with fine-tuning Stable Diffusion on the proposed loss, to provide early evidence that large diffusion models may also benefit from this refined loss function.

In this paper we introduce the SCoRe (Submodular Combinatorial Representation Learning) framework, a novel approach in representation learning that addresses inter-class bias and intra-class variance. SCoRe provides a new combinatorial viewpoint to representation learning, by introducing a family of loss functions based on set-based submodular information measures. We develop two novel combinatorial formulations for loss functions, using the Total Information and Total Correlation, that naturally minimize intra-class variance and inter-class bias. Several commonly used metric/contrastive learning loss functions like supervised contrastive loss, orthogonal projection loss, and N-pairs loss, are all instances of SCoRe, thereby underlining the versatility and applicability of SCoRe in a broad spectrum of learning scenarios. Novel objectives in SCoRe naturally model class-imbalance with up to 7.6\% improvement in classification on CIFAR-10-LT, CIFAR-100-LT, MedMNIST, 2.1% on ImageNet-LT, and 19.4% in object detection on IDD and LVIS (v1.0), demonstrating its effectiveness over existing approaches.

Time Series Forecasting has been an active area of research due to its many applications ranging from network usage prediction, resource allocation, anomaly detection, and predictive maintenance. Numerous publications published in the last five years have proposed diverse sets of objective loss functions to address cases such as biased data, long-term forecasting, multicollinear features, etc. In this paper, we have summarized 14 well-known regression loss functions commonly used for time series forecasting and listed out the circumstances where their application can aid in faster and better model convergence. We have also demonstrated how certain categories of loss functions perform well across all data sets and can be considered as a baseline objective function in circumstances where the distribution of the data is unknown. Our code is available at GitHub: https://github.com/aryan-jadon/Regression-Loss-Functions-in-Time-Series-Forecasting-Tensorflow.